CID 11492747

Chembl208343

Structural Information

Molecular Formula
C11H14N2O4S
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=CC=CC=C2N)C(=O)O
InChI
InChI=1S/C11H14N2O4S/c12-8-4-1-2-6-10(8)18(16,17)13-7-3-5-9(13)11(14)15/h1-2,4,6,9H,3,5,7,12H2,(H,14,15)/t9-/m0/s1
InChIKey
NDUWGSUQOMWHAL-VIFPVBQESA-N
Compound name
(2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

270.0674 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07468 158.5
[M+Na]+ 293.05662 165.4
[M-H]- 269.06012 162.4
[M+NH4]+ 288.10122 174.3
[M+K]+ 309.03056 162.0
[M+H-H2O]+ 253.06466 152.2
[M+HCOO]- 315.06560 173.1
[M+CH3COO]- 329.08125 191.4
[M+Na-2H]- 291.04207 158.7
[M]+ 270.06685 157.1
[M]- 270.06795 157.1
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