CID 390446

Nsc687800

Structural Information

Molecular Formula
C23H22N2O4
SMILES
CC(=O)N1C(CC(=N1)C2=C(C3=CC=CC=C3C=C2)O)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C23H22N2O4/c1-14(26)25-20(16-9-11-21(28-2)22(12-16)29-3)13-19(24-25)18-10-8-15-6-4-5-7-17(15)23(18)27/h4-12,20,27H,13H2,1-3H3
InChIKey
NBYYSHWZVCHIJM-UHFFFAOYSA-N
Compound name
1-[3-(3,4-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.15796 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16524 194.7
[M+Na]+ 413.14718 203.0
[M-H]- 389.15068 202.2
[M+NH4]+ 408.19178 205.4
[M+K]+ 429.12112 197.8
[M+H-H2O]+ 373.15522 184.6
[M+HCOO]- 435.15616 211.9
[M+CH3COO]- 449.17181 204.3
[M+Na-2H]- 411.13263 193.7
[M]+ 390.15741 198.0
[M]- 390.15851 198.0
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.