CID 24689043

(3,5-dimethylphenyl)methanethiol

Structural Information

Molecular Formula
C9H12S
SMILES
CC1=CC(=CC(=C1)CS)C
InChI
InChI=1S/C9H12S/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3
InChIKey
USZCENBBGPLSRD-UHFFFAOYSA-N
Compound name
(3,5-dimethylphenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

152.06598 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.07326 127.9
[M+Na]+ 175.05520 137.5
[M-H]- 151.05870 132.5
[M+NH4]+ 170.09980 150.5
[M+K]+ 191.02914 134.8
[M+H-H2O]+ 135.06324 123.0
[M+HCOO]- 197.06418 147.2
[M+CH3COO]- 211.07983 177.6
[M+Na-2H]- 173.04065 131.5
[M]+ 152.06543 130.8
[M]- 152.06653 130.8
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

patents stripe