CID 51060650

881840-10-4

Structural Information

Molecular Formula
C27H25N5O2
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2/C=N/NC(=O)CNC(=O)C3=CC=C(C=C3)C)C4=CC=CC=C4
InChI
InChI=1S/C27H25N5O2/c1-19-8-12-21(13-9-19)26-23(18-32(31-26)24-6-4-3-5-7-24)16-29-30-25(33)17-28-27(34)22-14-10-20(2)11-15-22/h3-16,18H,17H2,1-2H3,(H,28,34)(H,30,33)/b29-16+
InChIKey
AXORXVADWYNJOL-MUFRIFMGSA-N
Compound name
4-methyl-N-[2-[(2E)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.20084 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.20812 210.7
[M+Na]+ 474.19006 215.2
[M-H]- 450.19356 222.3
[M+NH4]+ 469.23466 217.3
[M+K]+ 490.16400 208.7
[M+H-H2O]+ 434.19810 197.8
[M+HCOO]- 496.19904 234.6
[M+CH3COO]- 510.21469 241.4
[M+Na-2H]- 472.17551 211.5
[M]+ 451.20029 211.3
[M]- 451.20139 211.3
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.