CID 81547222

5-isothiocyanato-2-methylpyridine

Structural Information

Molecular Formula
C7H6N2S
SMILES
CC1=NC=C(C=C1)N=C=S
InChI
InChI=1S/C7H6N2S/c1-6-2-3-7(4-8-6)9-5-10/h2-4H,1H3
InChIKey
NBAODYMCMUGIBS-UHFFFAOYSA-N
Compound name
5-isothiocyanato-2-methylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

150.02516 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03244 126.6
[M+Na]+ 173.01438 136.5
[M-H]- 149.01788 131.0
[M+NH4]+ 168.05898 147.8
[M+K]+ 188.98832 133.5
[M+H-H2O]+ 133.02242 120.2
[M+HCOO]- 195.02336 148.1
[M+CH3COO]- 209.03901 177.9
[M+Na-2H]- 170.99983 132.6
[M]+ 150.02461 128.5
[M]- 150.02571 128.5
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