CID 7131920

4-(2-methanesulfonamidoethyl)benzoic acid

Structural Information

Molecular Formula
C10H13NO4S
SMILES
CS(=O)(=O)NCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C10H13NO4S/c1-16(14,15)11-7-6-8-2-4-9(5-3-8)10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
InChIKey
WYIOCTBMAODUCE-UHFFFAOYSA-N
Compound name
4-[2-(methanesulfonamido)ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

243.05653 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.06381 150.7
[M+Na]+ 266.04575 157.7
[M-H]- 242.04925 153.1
[M+NH4]+ 261.09035 167.4
[M+K]+ 282.01969 154.6
[M+H-H2O]+ 226.05379 144.7
[M+HCOO]- 288.05473 167.9
[M+CH3COO]- 302.07038 188.6
[M+Na-2H]- 264.03120 154.3
[M]+ 243.05598 153.3
[M]- 243.05708 153.3
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