CID 6101

4-methylbenzenesulfonic acid

Structural Information

Molecular Formula
C7H8O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKey
JOXIMZWYDAKGHI-UHFFFAOYSA-N
Compound name
4-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

4149
References

353253
Patents

172.01941 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.026686 131.0
[M+Na]+ 195.008628 140.6
[M-H]- 171.012134 134.3
[M+NH4]+ 190.053233 151.5
[M+K]+ 210.982568 137.9
[M+H-H2O]+ 155.016670 126.4
[M+HCOO]- 217.017611 149.0
[M+CH3COO]- 231.033261 172.4
[M+Na-2H]- 192.994076 136.5
[M]+ 172.01886142 133.3
[M]- 172.01995858 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

literature stripe

Patent stripe

patents stripe