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]+ 163.07402 136.3
[M+Na]+ 185.05596 145.7
[M-H]- 161.05946 138.0
[M+NH4]+ 180.10056 152.7
[M+K]+ 201.02990 138.4
[M+H-H2O]+ 145.06400 125.5
[M+HCOO]- 207.06494 155.6
[M+CH3COO]- 221.08059 185.6
[M+Na-2H]- 183.04141 143.6
[M]+ 162.06619 128.7
[M]- 162.06729 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