CID 76992

835617-36-2

Structural Information

Molecular Formula
C9H12O3S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)O)C
InChI
InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)
InChIKey
LXFQSRIDYRFTJW-UHFFFAOYSA-N
Compound name
2,4,6-trimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

15284
Patents

200.05072 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05800 138.1
[M+Na]+ 223.03994 148.5
[M-H]- 199.04344 141.7
[M+NH4]+ 218.08454 158.0
[M+K]+ 239.01388 145.4
[M+H-H2O]+ 183.04798 133.5
[M+HCOO]- 245.04892 155.3
[M+CH3COO]- 259.06457 180.8
[M+Na-2H]- 221.02539 141.4
[M]+ 200.05017 141.9
[M]- 200.05127 141.9
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