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

184
Patents

242.11676 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.12404 154.2
[M+Na]+ 265.10598 160.7
[M-H]- 241.10948 159.0
[M+NH4]+ 260.15058 168.8
[M+K]+ 281.07992 156.5
[M+H-H2O]+ 225.11402 145.5
[M+HCOO]- 287.11496 178.9
[M+CH3COO]- 301.13061 199.3
[M+Na-2H]- 263.09143 159.5
[M]+ 242.11621 150.3
[M]- 242.11731 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