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

37
Patents

152.06598 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.073256 127.9
[M+Na]+ 175.055198 137.5
[M-H]- 151.058704 132.5
[M+NH4]+ 170.099803 150.5
[M+K]+ 191.029138 134.8
[M+H-H2O]+ 135.063240 123.0
[M+HCOO]- 197.064181 147.2
[M+CH3COO]- 211.079831 177.6
[M+Na-2H]- 173.040646 131.5
[M]+ 152.06543142 130.8
[M]- 152.06652858 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