CID 79366

Sodium 5-formyl-2-methoxybenzenesulfonate

Structural Information

Molecular Formula
C8H8O5S
SMILES
COC1=C(C=C(C=C1)C=O)S(=O)(=O)O
InChI
InChI=1S/C8H8O5S/c1-13-7-3-2-6(5-9)4-8(7)14(10,11)12/h2-5H,1H3,(H,10,11,12)
InChIKey
CXANNMZOMWEXTN-UHFFFAOYSA-N
Compound name
5-formyl-2-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

216.00925 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.01653 140.2
[M+Na]+ 238.99847 150.0
[M-H]- 215.00197 143.4
[M+NH4]+ 234.04307 158.7
[M+K]+ 254.97241 147.5
[M+H-H2O]+ 199.00651 135.0
[M+HCOO]- 261.00745 158.3
[M+CH3COO]- 275.02310 180.0
[M+Na-2H]- 236.98392 144.9
[M]+ 216.00870 145.3
[M]- 216.00980 145.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe