CID 88002471

(4-ethynylphenyl)methanethiol

Structural Information

Molecular Formula
C9H8S
SMILES
C#CC1=CC=C(C=C1)CS
InChI
InChI=1S/C9H8S/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6,10H,7H2
InChIKey
NXHQHXMEDBZCNF-UHFFFAOYSA-N
Compound name
(4-ethynylphenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

148.03467 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.041946 132.1
[M+Na]+ 171.023888 143.7
[M-H]- 147.027394 135.6
[M+NH4]+ 166.068493 152.2
[M+K]+ 186.997828 139.6
[M+H-H2O]+ 131.031930 121.3
[M+HCOO]- 193.032871 146.2
[M+CH3COO]- 207.048521 183.7
[M+Na-2H]- 169.009336 135.5
[M]+ 148.03412142 128.7
[M]- 148.03521858 128.7
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