CID 9571299

Chembl4852057

Structural Information

Molecular Formula
C13H19N5O
SMILES
CC1=CC(=C(C=C1)NC(=O)C/C(=N/N=C(N)N)/C)C
InChI
InChI=1S/C13H19N5O/c1-8-4-5-11(9(2)6-8)16-12(19)7-10(3)17-18-13(14)15/h4-6H,7H2,1-3H3,(H,16,19)(H4,14,15,18)/b17-10+
InChIKey
GEVFDYOKUQZCAJ-LICLKQGHSA-N
Compound name
(3E)-3-(diaminomethylidenehydrazinylidene)-N-(2,4-dimethylphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

261.15897 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.16625 163.6
[M+Na]+ 284.14819 167.9
[M-H]- 260.15169 169.0
[M+NH4]+ 279.19279 179.6
[M+K]+ 300.12213 166.7
[M+H-H2O]+ 244.15623 155.1
[M+HCOO]- 306.15717 191.2
[M+CH3COO]- 320.17282 215.2
[M+Na-2H]- 282.13364 164.7
[M]+ 261.15842 160.7
[M]- 261.15952 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.