CID 6914644

1-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-l-proline

Structural Information

Molecular Formula
C12H15ClN2O4S
SMILES
CC1=CC(=C(C=C1Cl)N)S(=O)(=O)N2CCC[C@H]2C(=O)O
InChI
InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
InChIKey
OWYKAFABUYXQLE-JTQLQIEISA-N
Compound name
(2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

318.0441 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05138 168.9
[M+Na]+ 341.03332 177.6
[M-H]- 317.03682 173.4
[M+NH4]+ 336.07792 184.2
[M+K]+ 357.00726 172.5
[M+H-H2O]+ 301.04136 163.9
[M+HCOO]- 363.04230 178.5
[M+CH3COO]- 377.05795 200.7
[M+Na-2H]- 339.01877 167.0
[M]+ 318.04355 170.6
[M]- 318.04465 170.6
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

patents stripe