PubChemLite - Nsc684798 (C19H23F3N4O6S)

Structural Information

Molecular Formula

SMILES

CCCC(=O)NC(C(=O)OCC)(C(F)(F)F)NC1=CC=C(C=C1)S(=O)(=O)NC2=NOC(=C2)C

InChI

InChI=1S/C19H23F3N4O6S/c1-4-6-16(27)24-18(19(20,21)22,17(28)31-5-2)23-13-7-9-14(10-8-13)33(29,30)26-15-11-12(3)32-25-15/h7-11,23H,4-6H2,1-3H3,(H,24,27)(H,25,26)

InChIKey

MNOGMFLPLKYZKH-UHFFFAOYSA-N

Compound name

ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]propanoate

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]+	493.13631	208.4
[M+Na]+	515.11825	212.1
[M-H]-	491.12175	210.4
[M+NH4]+	510.16285	213.7
[M+K]+	531.09219	210.4
[M+H-H2O]+	475.12629	197.8
[M+HCOO]-	537.12723	219.7
[M+CH3COO]-	551.14288	239.5
[M+Na-2H]-	513.10370	211.9
[M]+	492.12848	210.8
[M]-	492.12958	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.13631

208.4

[M+Na]+

515.11825

212.1

[M-H]-

491.12175

210.4

[M+NH4]+

510.16285

213.7

[M+K]+

531.09219

210.4

[M+H-H2O]+

475.12629

197.8

[M+HCOO]-

537.12723

219.7

[M+CH3COO]-

551.14288

239.5

[M+Na-2H]-

513.10370

211.9

[M]+

492.12848

210.8

[M]-

492.12958

210.8

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

Nsc684798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe