CID 7509

Benzyl mercaptan

Structural Information

Molecular Formula
C7H8S
SMILES
C1=CC=C(C=C1)CS
InChI
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
UENWRTRMUIOCKN-UHFFFAOYSA-N
Compound name
phenylmethanethiol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

60
References

47683
Patents

124.03467 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.041946 120.4
[M+Na]+ 147.023888 129.1
[M-H]- 123.027394 124.6
[M+NH4]+ 142.068493 143.5
[M+K]+ 162.997828 126.9
[M+H-H2O]+ 107.031930 115.4
[M+HCOO]- 169.032871 140.4
[M+CH3COO]- 183.048521 169.4
[M+Na-2H]- 145.009336 126.3
[M]+ 124.03412142 121.8
[M]- 124.03521858 121.8
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