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]+ 235.11896 152.1
[M+Na]+ 257.10090 156.8
[M-H]- 233.10440 155.9
[M+NH4]+ 252.14550 168.5
[M+K]+ 273.07484 155.0
[M+H-H2O]+ 217.10894 144.1
[M+HCOO]- 279.10988 179.2
[M+CH3COO]- 293.12553 202.1
[M+Na-2H]- 255.08635 155.6
[M]+ 234.11113 149.1
[M]- 234.11223 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.