CID 51060600

881839-98-1

Structural Information

Molecular Formula
C26H22FN5O3
SMILES
COC1=CC=C(C=C1)C(=O)NCC(=O)N/N=C/C2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4
InChI
InChI=1S/C26H22FN5O3/c1-35-23-13-9-19(10-14-23)26(34)28-16-24(33)30-29-15-20-17-32(22-5-3-2-4-6-22)31-25(20)18-7-11-21(27)12-8-18/h2-15,17H,16H2,1H3,(H,28,34)(H,30,33)/b29-15+
InChIKey
AKQFANOFXKCOQF-WKULSOCRSA-N
Compound name
N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.17065 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.17793 211.3
[M+Na]+ 494.15987 216.0
[M-H]- 470.16337 221.7
[M+NH4]+ 489.20447 216.9
[M+K]+ 510.13381 210.0
[M+H-H2O]+ 454.16791 197.4
[M+HCOO]- 516.16885 234.6
[M+CH3COO]- 530.18450 243.3
[M+Na-2H]- 492.14532 212.2
[M]+ 471.17010 211.9
[M]- 471.17120 211.9
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.