CID 29928

Isonicotinic acid, imidazol-4-ylmethyl ester, dihydrochloride

Structural Information

Molecular Formula
C10H9N3O2
SMILES
C1=CN=CC=C1C(=O)OCC2=CN=CN2
InChI
InChI=1S/C10H9N3O2/c14-10(8-1-3-11-4-2-8)15-6-9-5-12-7-13-9/h1-5,7H,6H2,(H,12,13)
InChIKey
GQRDYWDBECSTTE-UHFFFAOYSA-N
Compound name
1H-imidazol-5-ylmethyl pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.06947 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.07675 142.2
[M+Na]+ 226.05869 149.9
[M-H]- 202.06219 143.6
[M+NH4]+ 221.10329 157.7
[M+K]+ 242.03263 146.9
[M+H-H2O]+ 186.06673 133.2
[M+HCOO]- 248.06767 162.8
[M+CH3COO]- 262.08332 179.0
[M+Na-2H]- 224.04414 148.1
[M]+ 203.06892 141.7
[M]- 203.07002 141.7
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

No patent data available for this compound.