CID 169228

2-ethylbenzenesulfonic acid

Structural Information

Molecular Formula
C8H10O3S
SMILES
CCC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C8H10O3S/c1-2-7-5-3-4-6-8(7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChIKey
UGHLEPMKNSFGCE-UHFFFAOYSA-N
Compound name
2-ethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2315
Patents

186.03506 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.042336 135.6
[M+Na]+ 209.024278 144.7
[M-H]- 185.027784 138.6
[M+NH4]+ 204.068883 155.4
[M+K]+ 224.998218 141.8
[M+H-H2O]+ 169.032320 130.7
[M+HCOO]- 231.033261 153.2
[M+CH3COO]- 245.048911 175.4
[M+Na-2H]- 207.009726 140.6
[M]+ 186.03451142 138.2
[M]- 186.03560858 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