CID 5702855

(2e)-3-[4-(methylsulfonyl)phenyl]propenoic acid

Structural Information

Molecular Formula
C10H10O4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)/C=C/C(=O)O
InChI
InChI=1S/C10H10O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
InChIKey
UDUXYCSLRYYQNS-QPJJXVBHSA-N
Compound name
(E)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

226.02998 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.03726 145.7
[M+Na]+ 249.01920 154.1
[M-H]- 225.02270 148.5
[M+NH4]+ 244.06380 163.6
[M+K]+ 264.99314 150.5
[M+H-H2O]+ 209.02724 140.4
[M+HCOO]- 271.02818 162.2
[M+CH3COO]- 285.04383 182.0
[M+Na-2H]- 247.00465 148.8
[M]+ 226.02943 148.4
[M]- 226.03053 148.4
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

patents stripe