CID 19382814

Sodium 3,4-dimethylbenzene-1-sulfinate

Structural Information

Molecular Formula
C8H10O2S
SMILES
CC1=C(C=C(C=C1)S(=O)O)C
InChI
InChI=1S/C8H10O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h3-5H,1-2H3,(H,9,10)
InChIKey
YNOZDBHIJZOXCD-UHFFFAOYSA-N
Compound name
3,4-dimethylbenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

170.04015 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.047426 131.2
[M+Na]+ 193.029368 140.4
[M-H]- 169.032874 134.4
[M+NH4]+ 188.073973 151.9
[M+K]+ 209.003308 137.7
[M+H-H2O]+ 153.037410 126.3
[M+HCOO]- 215.038351 148.8
[M+CH3COO]- 229.054001 175.9
[M+Na-2H]- 191.014816 133.6
[M]+ 170.03960142 133.3
[M]- 170.04069858 133.3
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