PubChemLite - 3-[3,5-bis(trifluoromethyl)phenyl]-1-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1-methyl-urea (C19H12F12N4O2)

Structural Information

Molecular Formula

SMILES

CN(C(=O)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C19H12F12N4O2/c1-35(15(37)33-13-6-10(18(26,27)28)3-11(7-13)19(29,30)31)34-14(36)32-12-4-8(16(20,21)22)2-9(5-12)17(23,24)25/h2-7H,1H3,(H,33,37)(H2,32,34,36)

InChIKey

XQNSOYHUOUNJMY-UHFFFAOYSA-N

Compound name

3-[3,5-bis(trifluoromethyl)phenyl]-1-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1-methylurea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	557.08412	215.8
[M+Na]+	579.06606	223.5
[M-H]-	555.06956	209.8
[M+NH4]+	574.11066	220.0
[M+K]+	595.04000	218.9
[M+H-H2O]+	539.07410	198.6
[M+HCOO]-	601.07504	222.4
[M+CH3COO]-	615.09069	256.6
[M+Na-2H]-	577.05151	214.5
[M]+	556.07629	198.9
[M]-	556.07739	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.08412

215.8

[M+Na]+

579.06606

223.5

[M-H]-

555.06956

209.8

[M+NH4]+

574.11066

220.0

[M+K]+

595.04000

218.9

[M+H-H2O]+

539.07410

198.6

[M+HCOO]-

601.07504

222.4

[M+CH3COO]-

615.09069

256.6

[M+Na-2H]-

577.05151

214.5

[M]+

556.07629

198.9

[M]-

556.07739

198.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[3,5-bis(trifluoromethyl)phenyl]-1-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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