CID 43080764

2-(4-cyanobenzenesulfonamido)propanoic acid

Structural Information

Molecular Formula
C10H10N2O4S
SMILES
CC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C10H10N2O4S/c1-7(10(13)14)12-17(15,16)9-4-2-8(6-11)3-5-9/h2-5,7,12H,1H3,(H,13,14)
InChIKey
USRSVPGHBMPFNV-UHFFFAOYSA-N
Compound name
2-[(4-cyanophenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.03613 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04341 164.0
[M+Na]+ 277.02535 172.4
[M-H]- 253.02885 166.5
[M+NH4]+ 272.06995 178.4
[M+K]+ 292.99929 170.1
[M+H-H2O]+ 237.03339 151.4
[M+HCOO]- 299.03433 176.7
[M+CH3COO]- 313.04998 202.0
[M+Na-2H]- 275.01080 165.4
[M]+ 254.03558 160.4
[M]- 254.03668 160.4
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.