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

6
Patents

200.01433 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.021606 138.0
[M+Na]+ 223.003548 146.1
[M-H]- 199.007054 140.9
[M+NH4]+ 218.048153 156.9
[M+K]+ 238.977488 144.3
[M+H-H2O]+ 183.011590 132.5
[M+HCOO]- 245.012531 155.3
[M+CH3COO]- 259.028181 178.2
[M+Na-2H]- 220.988996 140.1
[M]+ 200.01378142 141.3
[M]- 200.01487858 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