CID 5467440

Nsc652208

Structural Information

Molecular Formula
C21H19N3O4
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC=CC=C2OC)C(=O)C3=CC=C(C=C3)NC(=O)C
InChI
InChI=1S/C21H19N3O4/c1-13-18(12-16-6-4-5-7-19(16)28-3)21(27)24(23-13)20(26)15-8-10-17(11-9-15)22-14(2)25/h4-12H,1-3H3,(H,22,25)/b18-12-
InChIKey
JUSCYCOZZBMGHS-PDGQHHTCSA-N
Compound name
N-[4-[(4Z)-4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazole-1-carbonyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.13754 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14482 189.4
[M+Na]+ 400.12676 196.8
[M-H]- 376.13026 197.4
[M+NH4]+ 395.17136 199.9
[M+K]+ 416.10070 192.1
[M+H-H2O]+ 360.13480 179.4
[M+HCOO]- 422.13574 210.0
[M+CH3COO]- 436.15139 220.5
[M+Na-2H]- 398.11221 187.5
[M]+ 377.13699 191.3
[M]- 377.13809 191.3
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.