CID 6101

P-toluenesulfonic 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
8
Annotation Hits

4140
References

691497
Patents

172.01941 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02669 133.4
[M+Na]+ 195.00863 145.3
[M+NH4]+ 190.05323 141.4
[M+K]+ 210.98257 138.7
[M-H]- 171.01213 134.0
[M+Na-2H]- 192.99408 139.2
[M]+ 172.01886 135.7
[M]- 172.01996 135.7
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