CID 178200917

(2s)-1-(3-chloro-4-methylbenzenesulfonyl)-2-methylpyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C13H16ClNO4S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)N2CCC[C@@]2(C)C(=O)O)Cl
InChI
InChI=1S/C13H16ClNO4S/c1-9-4-5-10(8-11(9)14)20(18,19)15-7-3-6-13(15,2)12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKey
BKIPPIFBTZEUOH-ZDUSSCGKSA-N
Compound name
(2S)-1-(3-chloro-4-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.04886 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05614 166.8
[M+Na]+ 340.03808 176.1
[M-H]- 316.04158 171.8
[M+NH4]+ 335.08268 184.7
[M+K]+ 356.01202 171.6
[M+H-H2O]+ 300.04612 162.8
[M+HCOO]- 362.04706 175.9
[M+CH3COO]- 376.06271 197.3
[M+Na-2H]- 338.02353 167.3
[M]+ 317.04831 170.7
[M]- 317.04941 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.