CID 61094731

3,5-diamino-n-(pyridin-3-ylmethyl)benzamide

Structural Information

Molecular Formula
C13H14N4O
SMILES
C1=CC(=CN=C1)CNC(=O)C2=CC(=CC(=C2)N)N
InChI
InChI=1S/C13H14N4O/c14-11-4-10(5-12(15)6-11)13(18)17-8-9-2-1-3-16-7-9/h1-7H,8,14-15H2,(H,17,18)
InChIKey
BVGLECMQARBFOT-UHFFFAOYSA-N
Compound name
3,5-diamino-N-(pyridin-3-ylmethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

176
Patents

242.11676 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.124036 154.2
[M+Na]+ 265.105978 160.7
[M-H]- 241.109484 159.0
[M+NH4]+ 260.150583 168.8
[M+K]+ 281.079918 156.5
[M+H-H2O]+ 225.114020 145.5
[M+HCOO]- 287.114961 178.9
[M+CH3COO]- 301.130611 199.3
[M+Na-2H]- 263.091426 159.5
[M]+ 242.11621142 150.3
[M]- 242.11730858 150.3
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