CID 6414588

522629-54-5

Structural Information

Molecular Formula
C16H13N4O3
SMILES
C1=CC=C2C=[N+](N=CC2=C1)CC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H12N4O3/c21-16(18-14-5-7-15(8-6-14)20(22)23)11-19-10-13-4-2-1-3-12(13)9-17-19/h1-10H,11H2/p+1
InChIKey
YENVLJGAISNONT-UHFFFAOYSA-O
Compound name
N-(4-nitrophenyl)-2-phthalazin-2-ium-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.09875 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10603 169.4
[M+Na]+ 332.08797 174.5
[M-H]- 308.09147 174.3
[M+NH4]+ 327.13257 179.8
[M+K]+ 348.06191 160.5
[M+H-H2O]+ 292.09601 166.1
[M+HCOO]- 354.09695 190.5
[M+CH3COO]- 368.11260 194.6
[M+Na-2H]- 330.07342 181.4
[M]+ 309.09820 166.0
[M]- 309.09930 166.0
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.