PubChemLite - N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (C19H13F6N5OS2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)C2=CSN=N2)NC(=S)NCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C19H13F6N5OS2/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)8-26-17(32)28-14-3-1-13(2-4-14)27-16(31)15-9-33-30-29-15/h1-7,9H,8H2,(H,27,31)(H2,26,28,32)

InChIKey

OPXXKJRRUZKISP-UHFFFAOYSA-N

Compound name

N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

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]+	506.05385	202.3
[M+Na]+	528.03579	209.4
[M-H]-	504.03929	201.6
[M+NH4]+	523.08039	207.9
[M+K]+	544.00973	200.3
[M+H-H2O]+	488.04383	188.8
[M+HCOO]-	550.04477	206.6
[M+CH3COO]-	564.06042	239.1
[M+Na-2H]-	526.02124	202.0
[M]+	505.04602	196.4
[M]-	505.04712	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.05385

202.3

[M+Na]+

528.03579

209.4

[M-H]-

504.03929

201.6

[M+NH4]+

523.08039

207.9

[M+K]+

544.00973

200.3

[M+H-H2O]+

488.04383

188.8

[M+HCOO]-

550.04477

206.6

[M+CH3COO]-

564.06042

239.1

[M+Na-2H]-

526.02124

202.0

[M]+

505.04602

196.4

[M]-

505.04712

196.4

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

N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe