CID 3238384

3-(4-methoxybenzenesulfonyl)propanoic acid

Structural Information

Molecular Formula
C10H12O5S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)CCC(=O)O
InChI
InChI=1S/C10H12O5S/c1-15-8-2-4-9(5-3-8)16(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
JRUQWLFYNOXBSV-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)sulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

65
Patents

244.04054 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.047816 149.7
[M+Na]+ 267.029758 157.5
[M-H]- 243.033264 152.3
[M+NH4]+ 262.074363 166.8
[M+K]+ 283.003698 155.1
[M+H-H2O]+ 227.037800 144.1
[M+HCOO]- 289.038741 166.2
[M+CH3COO]- 303.054391 185.7
[M+Na-2H]- 265.015206 153.0
[M]+ 244.03999142 154.6
[M]- 244.04108858 154.6
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