CID 18630714

En300-722789

Structural Information

Molecular Formula
C9H10O4S
SMILES
COC(=O)C1=CC=C(C=C1)CS(=O)O
InChI
InChI=1S/C9H10O4S/c1-13-9(10)8-4-2-7(3-5-8)6-14(11)12/h2-5H,6H2,1H3,(H,11,12)
InChIKey
OAASPMZOWHLFSG-UHFFFAOYSA-N
Compound name
(4-methoxycarbonylphenyl)methanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.02998 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.03726 142.6
[M+Na]+ 237.01920 150.2
[M-H]- 213.02270 145.3
[M+NH4]+ 232.06380 160.9
[M+K]+ 252.99314 148.1
[M+H-H2O]+ 197.02724 136.8
[M+HCOO]- 259.02818 159.5
[M+CH3COO]- 273.04383 181.2
[M+Na-2H]- 235.00465 144.2
[M]+ 214.02943 146.2
[M]- 214.03053 146.2
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.