CID 7402

4-ethylbenzenesulfonic acid

Structural Information

Molecular Formula
C8H10O3S
SMILES
CCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChIKey
BRIXOPDYGQCZFO-UHFFFAOYSA-N
Compound name
4-ethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

5418
Patents

186.03506 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.04234 135.6
[M+Na]+ 209.02428 144.7
[M-H]- 185.02778 138.6
[M+NH4]+ 204.06888 155.4
[M+K]+ 224.99822 141.8
[M+H-H2O]+ 169.03232 130.7
[M+HCOO]- 231.03326 153.2
[M+CH3COO]- 245.04891 175.4
[M+Na-2H]- 207.00973 140.6
[M]+ 186.03451 138.2
[M]- 186.03561 138.2
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