CID 5889518

Nsc641849

Structural Information

Molecular Formula
C17H18ClN4O2
SMILES
C/C(=N\NC(=O)C[N+]1=CC=CC=C1)/CC(=O)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H17ClN4O2/c1-13(11-16(23)19-15-7-5-14(18)6-8-15)20-21-17(24)12-22-9-3-2-4-10-22/h2-10H,11-12H2,1H3,(H-,19,21,23,24)/p+1/b20-13+
InChIKey
AZRZZQZSPFEZEX-DEDYPNTBSA-O
Compound name
(3E)-N-(4-chlorophenyl)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.11182 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11910 181.0
[M+Na]+ 368.10104 185.2
[M-H]- 344.10454 187.1
[M+NH4]+ 363.14564 192.4
[M+K]+ 384.07498 175.1
[M+H-H2O]+ 328.10908 174.5
[M+HCOO]- 390.11002 200.6
[M+CH3COO]- 404.12567 210.6
[M+Na-2H]- 366.08649 186.8
[M]+ 345.11127 181.3
[M]- 345.11237 181.3
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

No patent data available for this compound.