PubChemLite - Nsc675199 (C19H23F3N4O6S)

Structural Information

Molecular Formula

SMILES

CCC(=O)NC(C(=O)OCC)(C(F)(F)F)NC1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NO2)C)C

InChI

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

InChIKey

QNLREGMUIGZUPP-UHFFFAOYSA-N

Compound name

ethyl 2-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-3,3,3-trifluoro-2-(propanoylamino)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	209.1
[M+Na]+	515.11825	213.5
[M-H]-	491.12175	211.3
[M+NH4]+	510.16285	214.5
[M+K]+	531.09219	211.8
[M+H-H2O]+	475.12629	198.7
[M+HCOO]-	537.12723	220.2
[M+CH3COO]-	551.14288	240.9
[M+Na-2H]-	513.10370	211.8
[M]+	492.12848	211.8
[M]-	492.12958	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.13631

209.1

[M+Na]+

515.11825

213.5

[M-H]-

491.12175

211.3

[M+NH4]+

510.16285

214.5

[M+K]+

531.09219

211.8

[M+H-H2O]+

475.12629

198.7

[M+HCOO]-

537.12723

220.2

[M+CH3COO]-

551.14288

240.9

[M+Na-2H]-

513.10370

211.8

[M]+

492.12848

211.8

[M]-

492.12958

211.8

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

Nsc675199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe