CID 288028

(2-methylphenyl)methanethiol

Structural Information

Molecular Formula
C8H10S
SMILES
CC1=CC=CC=C1CS
InChI
InChI=1S/C8H10S/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3
InChIKey
PJUDFYDAJBQPEA-UHFFFAOYSA-N
Compound name
(2-methylphenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

373
Patents

138.05032 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.05760 124.2
[M+Na]+ 161.03954 133.3
[M-H]- 137.04304 128.7
[M+NH4]+ 156.08414 147.0
[M+K]+ 177.01348 130.9
[M+H-H2O]+ 121.04758 119.2
[M+HCOO]- 183.04852 143.9
[M+CH3COO]- 197.06417 173.5
[M+Na-2H]- 159.02499 128.9
[M]+ 138.04977 126.4
[M]- 138.05087 126.4
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