CID 18423357

312904-91-9

Structural Information

Molecular Formula
C7H6N2S
SMILES
CSC1=C(N=CC=C1)C#N
InChI
InChI=1S/C7H6N2S/c1-10-7-3-2-4-9-6(7)5-8/h2-4H,1H3
InChIKey
IOXJHXAWIUWEHW-UHFFFAOYSA-N
Compound name
3-methylsulfanylpyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

150.02516 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.032436 130.0
[M+Na]+ 173.014378 141.4
[M-H]- 149.017884 133.0
[M+NH4]+ 168.058983 148.8
[M+K]+ 188.988318 138.7
[M+H-H2O]+ 133.022420 117.5
[M+HCOO]- 195.023361 145.3
[M+CH3COO]- 209.039011 187.1
[M+Na-2H]- 170.999826 134.8
[M]+ 150.02461142 127.0
[M]- 150.02570858 127.0
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