CID 5465537

Nsc652183

Structural Information

Molecular Formula
C22H16N2O4
SMILES
CC1=C(C(=O)N(N1)C(=O)C2=CC=CC=C2O)/C=C/3\C(=O)C=CC4=CC=CC=C43
InChI
InChI=1S/C22H16N2O4/c1-13-17(12-18-15-7-3-2-6-14(15)10-11-20(18)26)22(28)24(23-13)21(27)16-8-4-5-9-19(16)25/h2-12,23,25H,1H3/b18-12-
InChIKey
IJYAUTDSQHSGQK-PDGQHHTCSA-N
Compound name
2-(2-hydroxybenzoyl)-5-methyl-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.111 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11828 188.2
[M+Na]+ 395.10022 197.6
[M-H]- 371.10372 194.8
[M+NH4]+ 390.14482 198.9
[M+K]+ 411.07416 190.0
[M+H-H2O]+ 355.10826 178.9
[M+HCOO]- 417.10920 204.9
[M+CH3COO]- 431.12485 197.8
[M+Na-2H]- 393.08567 187.4
[M]+ 372.11045 187.4
[M]- 372.11155 187.4
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.