CID 52811

Nsc 81450

Structural Information

Molecular Formula
C11H14N4O2
SMILES
C1=CC(=CC=C1CCC(=O)NN=C(N)N)C=O
InChI
InChI=1S/C11H14N4O2/c12-11(13)15-14-10(17)6-5-8-1-3-9(7-16)4-2-8/h1-4,7H,5-6H2,(H,14,17)(H4,12,13,15)
InChIKey
YVMZQPLJPWOFHG-UHFFFAOYSA-N
Compound name
N-(diaminomethylideneamino)-3-(4-formylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.11168 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.118956 152.1
[M+Na]+ 257.100898 156.8
[M-H]- 233.104404 155.9
[M+NH4]+ 252.145503 168.5
[M+K]+ 273.074838 155.0
[M+H-H2O]+ 217.108940 144.1
[M+HCOO]- 279.109881 179.2
[M+CH3COO]- 293.125531 202.1
[M+Na-2H]- 255.086346 155.6
[M]+ 234.11113142 149.1
[M]- 234.11222858 149.1
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.