CID 18630714

Sodium [4-(methoxycarbonyl)phenyl]methanesulfinate

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]+ 215.037256 142.6
[M+Na]+ 237.019198 150.2
[M-H]- 213.022704 145.3
[M+NH4]+ 232.063803 160.9
[M+K]+ 252.993138 148.1
[M+H-H2O]+ 197.027240 136.8
[M+HCOO]- 259.028181 159.5
[M+CH3COO]- 273.043831 181.2
[M+Na-2H]- 235.004646 144.2
[M]+ 214.02943142 146.2
[M]- 214.03052858 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.