CID 150969

2127-05-1

Structural Information

Molecular Formula
C7H9NS
SMILES
C1=CN=CC=C1CCS
InChI
InChI=1S/C7H9NS/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2
InChIKey
VBAOEVKQBLGWTH-UHFFFAOYSA-N
Compound name
2-pyridin-4-ylethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1509
Patents

139.04558 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.052856 124.6
[M+Na]+ 162.034798 133.4
[M-H]- 138.038304 127.3
[M+NH4]+ 157.079403 145.8
[M+K]+ 178.008738 131.1
[M+H-H2O]+ 122.042840 118.7
[M+HCOO]- 184.043781 143.4
[M+CH3COO]- 198.059431 172.0
[M+Na-2H]- 160.020246 130.5
[M]+ 139.04503142 126.5
[M]- 139.04612858 126.5
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