CID 32878

2,6-dimethylbenzenesulfonic acid

Structural Information

Molecular Formula
C8H10O3S
SMILES
CC1=C(C(=CC=C1)C)S(=O)(=O)O
InChI
InChI=1S/C8H10O3S/c1-6-4-3-5-7(2)8(6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKey
BRETYAHLENMEAI-UHFFFAOYSA-N
Compound name
2,6-dimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1026
Patents

186.03506 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.04234 137.8
[M+Na]+ 209.02428 149.9
[M+NH4]+ 204.06888 145.7
[M+K]+ 224.99822 143.2
[M-H]- 185.02778 138.4
[M+Na-2H]- 207.00973 143.1
[M]+ 186.03451 140.2
[M]- 186.03561 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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