CID 15566311

3-ethylbenzenethiol

Structural Information

Molecular Formula
C8H10S
SMILES
CCC1=CC(=CC=C1)S
InChI
InChI=1S/C8H10S/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
InChIKey
WULNDUPZYLKLBH-UHFFFAOYSA-N
Compound name
3-ethylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

495
Patents

138.05032 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.05760 126.0
[M+Na]+ 161.03954 140.1
[M+NH4]+ 156.08414 136.9
[M+K]+ 177.01348 130.4
[M-H]- 137.04304 129.9
[M+Na-2H]- 159.02499 134.0
[M]+ 138.04977 129.8
[M]- 138.05087 129.8
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