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: 73
Patents: 226.02998 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.037256	145.7
[M+Na]+	249.019198	154.1
[M-H]-	225.022704	148.5
[M+NH4]+	244.063803	163.6
[M+K]+	264.993138	150.5
[M+H-H2O]+	209.027240	140.4
[M+HCOO]-	271.028181	162.2
[M+CH3COO]-	285.043831	182.0
[M+Na-2H]-	247.004646	148.8
[M]+	226.02943142	148.4
[M]-	226.03052858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe