CID 5466756

Nsc642610

Structural Information

Molecular Formula
C17H17Cl2N4O2
SMILES
C/C(=N\NC(=O)C[N+]1=CC=CC=C1)/CC(=O)NC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C17H16Cl2N4O2/c1-12(21-22-17(25)11-23-7-3-2-4-8-23)9-16(24)20-13-5-6-14(18)15(19)10-13/h2-8,10H,9,11H2,1H3,(H-,20,22,24,25)/p+1/b21-12+
InChIKey
YLIFYQBWKRNFFU-CIAFOILYSA-O
Compound name
(3E)-N-(3,4-dichlorophenyl)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.07285 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08013 187.0
[M+Na]+ 402.06207 192.4
[M-H]- 378.06557 192.6
[M+NH4]+ 397.10667 197.9
[M+K]+ 418.03601 181.4
[M+H-H2O]+ 362.07011 181.5
[M+HCOO]- 424.07105 201.6
[M+CH3COO]- 438.08670 215.9
[M+Na-2H]- 400.04752 191.3
[M]+ 379.07230 189.2
[M]- 379.07340 189.2
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.