CID 44152397

94134-07-3

Structural Information

Molecular Formula
C9H10O6S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)O)C(=O)OC
InChI
InChI=1S/C9H10O6S/c1-14-8-4-3-6(16(11,12)13)5-7(8)9(10)15-2/h3-5H,1-2H3,(H,11,12,13)
InChIKey
OTNVYRVUMVCGJU-UHFFFAOYSA-N
Compound name
4-methoxy-3-methoxycarbonylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

246.0198 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.027076 147.4
[M+Na]+ 269.009018 156.2
[M-H]- 245.012524 150.5
[M+NH4]+ 264.053623 164.6
[M+K]+ 284.982958 154.7
[M+H-H2O]+ 229.017060 141.9
[M+HCOO]- 291.018001 164.4
[M+CH3COO]- 305.033651 185.5
[M+Na-2H]- 266.994466 150.8
[M]+ 246.01925142 153.6
[M]- 246.02034858 153.6
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