CID 96003

6262-87-9

Structural Information

Molecular Formula
C9H12S
SMILES
CC(C)C1=CC=CC=C1S
InChI
InChI=1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
InChIKey
QEDRUXIMTJVXFL-UHFFFAOYSA-N
Compound name
2-propan-2-ylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

694
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.