CID 9570015

Nsc632012

Structural Information

Molecular Formula
C22H18N6O4
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=N2)N)/C(=N/NC(=O)C3=CC4=CC=CC=C4C=C3O)/C(=O)N
InChI
InChI=1S/C22H18N6O4/c23-19-17(22(32)28(27-19)14-8-2-1-3-9-14)18(20(24)30)25-26-21(31)15-10-12-6-4-5-7-13(12)11-16(15)29/h1-11,17,29H,(H2,23,27)(H2,24,30)(H,26,31)/b25-18-
InChIKey
KMXALHWMNYJUND-BWAHOGKJSA-N
Compound name
N-[(Z)-[2-amino-1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.13895 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.14623 197.2
[M+Na]+ 453.12817 201.9
[M-H]- 429.13167 205.2
[M+NH4]+ 448.17277 204.4
[M+K]+ 469.10211 197.7
[M+H-H2O]+ 413.13621 186.6
[M+HCOO]- 475.13715 217.8
[M+CH3COO]- 489.15280 238.7
[M+Na-2H]- 451.11362 197.8
[M]+ 430.13840 194.1
[M]- 430.13950 194.1
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.