CID 521251

4-isopropylbenzenethiol

Structural Information

Molecular Formula
C9H12S
SMILES
CC(C)C1=CC=C(C=C1)S
InChI
InChI=1S/C9H12S/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
InChIKey
APDUDRFJNCIWAG-UHFFFAOYSA-N
Compound name
4-propan-2-ylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1211
Patents

152.06598 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.07326 129.0
[M+Na]+ 175.05520 137.3
[M-H]- 151.05870 133.3
[M+NH4]+ 170.09980 151.2
[M+K]+ 191.02914 135.1
[M+H-H2O]+ 135.06324 123.8
[M+HCOO]- 197.06418 147.2
[M+CH3COO]- 211.07983 177.3
[M+Na-2H]- 173.04065 132.0
[M]+ 152.06543 130.9
[M]- 152.06653 130.9
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