CID 3783336

4-(methoxycarbonyl)benzene-1-sulfinic acid

Structural Information

Molecular Formula
C8H8O4S
SMILES
COC(=O)C1=CC=C(C=C1)S(=O)O
InChI
InChI=1S/C8H8O4S/c1-12-8(9)6-2-4-7(5-3-6)13(10)11/h2-5H,1H3,(H,10,11)
InChIKey
LSRBTEQHXLIBFK-UHFFFAOYSA-N
Compound name
4-methoxycarbonylbenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

200.01433 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02161 138.0
[M+Na]+ 223.00355 146.1
[M-H]- 199.00705 140.9
[M+NH4]+ 218.04815 156.9
[M+K]+ 238.97749 144.3
[M+H-H2O]+ 183.01159 132.5
[M+HCOO]- 245.01253 155.3
[M+CH3COO]- 259.02818 178.2
[M+Na-2H]- 220.98900 140.1
[M]+ 200.01378 141.3
[M]- 200.01488 141.3
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