CID 4961892

4-methanesulfinylbenzoic acid

Structural Information

Molecular Formula
C8H8O3S
SMILES
CS(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C8H8O3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
DTKRTQFUPNGBLZ-UHFFFAOYSA-N
Compound name
4-methylsulfinylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

184.01941 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 134.5
[M+Na]+ 207.00863 142.7
[M-H]- 183.01213 137.4
[M+NH4]+ 202.05323 154.1
[M+K]+ 222.98257 140.3
[M+H-H2O]+ 167.01667 129.2
[M+HCOO]- 229.01761 151.5
[M+CH3COO]- 243.03326 176.8
[M+Na-2H]- 204.99408 136.5
[M]+ 184.01886 136.4
[M]- 184.01996 136.4
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