CID 9964152

2-phenylpropane-2-thiol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

307
Patents

152.06598 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.07326 130.2
[M+Na]+ 175.05520 138.4
[M-H]- 151.05870 134.4
[M+NH4]+ 170.09980 152.3
[M+K]+ 191.02914 136.1
[M+H-H2O]+ 135.06324 125.3
[M+HCOO]- 197.06418 148.0
[M+CH3COO]- 211.07983 175.7
[M+Na-2H]- 173.04065 135.6
[M]+ 152.06543 131.9
[M]- 152.06653 131.9
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