CID 5465538

Nsc652191

Structural Information

Molecular Formula
C22H15ClN2O4
SMILES
CC1=C(C(=O)N(N1)C(=O)C2=CC=C(C=C2)Cl)/C=C\3/C4=CC=CC=C4C(=O)C=C3O
InChI
InChI=1S/C22H15ClN2O4/c1-12-17(10-18-15-4-2-3-5-16(15)19(26)11-20(18)27)22(29)25(24-12)21(28)13-6-8-14(23)9-7-13/h2-11,24,27H,1H3/b18-10-
InChIKey
HRBHOLCOPKENKE-ZDLGFXPLSA-N
Compound name
2-(4-chlorobenzoyl)-4-[(Z)-(2-hydroxy-4-oxonaphthalen-1-ylidene)methyl]-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.07202 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07930 195.0
[M+Na]+ 429.06124 206.0
[M-H]- 405.06474 201.8
[M+NH4]+ 424.10584 205.6
[M+K]+ 445.03518 197.2
[M+H-H2O]+ 389.06928 186.4
[M+HCOO]- 451.07022 207.1
[M+CH3COO]- 465.08587 204.5
[M+Na-2H]- 427.04669 193.0
[M]+ 406.07147 197.0
[M]- 406.07257 197.0
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.