CID 2814808

Maybridge2_000028

Structural Information

Molecular Formula
C15H17F3N2O3S
SMILES
C1CCN(C1)C2=C(C=C(C=C2)C(F)(F)F)NC(=O)CSCC(=O)O
InChI
InChI=1S/C15H17F3N2O3S/c16-15(17,18)10-3-4-12(20-5-1-2-6-20)11(7-10)19-13(21)8-24-9-14(22)23/h3-4,7H,1-2,5-6,8-9H2,(H,19,21)(H,22,23)
InChIKey
MMJFBTSUDFGACW-UHFFFAOYSA-N
Compound name
2-[2-oxo-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]ethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

362.0912 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.098476 179.0
[M+Na]+ 385.080418 183.9
[M-H]- 361.083924 178.5
[M+NH4]+ 380.125023 191.2
[M+K]+ 401.054358 179.3
[M+H-H2O]+ 345.088460 169.3
[M+HCOO]- 407.089401 188.3
[M+CH3COO]- 421.105051 210.0
[M+Na-2H]- 383.065866 175.6
[M]+ 362.09065142 175.2
[M]- 362.09174858 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.