CID 4190096

3-carbamoyl-1-(cyanomethyl)pyridinium chloride

Structural Information

Molecular Formula
C8H8N3O
SMILES
C1=CC(=C[N+](=C1)CC#N)C(=O)N
InChI
InChI=1S/C8H7N3O/c9-3-5-11-4-1-2-7(6-11)8(10)12/h1-2,4,6H,5H2,(H-,10,12)/p+1
InChIKey
JZOBWCCXWNKHNM-UHFFFAOYSA-O
Compound name
1-(cyanomethyl)pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

162.06674 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.074016 136.3
[M+Na]+ 185.055958 145.7
[M-H]- 161.059464 138.0
[M+NH4]+ 180.100563 152.7
[M+K]+ 201.029898 138.4
[M+H-H2O]+ 145.064000 125.5
[M+HCOO]- 207.064941 155.6
[M+CH3COO]- 221.080591 185.6
[M+Na-2H]- 183.041406 143.6
[M]+ 162.06619142 128.7
[M]- 162.06728858 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

No literature data available for this compound.

Patent stripe

patents stripe