CID 51061035

881664-56-8

Structural Information

Molecular Formula
C27H24FN5O4
SMILES
COC1=C(C=C(C=C1)C(=O)NCC(=O)N/N=C/C2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4)OC
InChI
InChI=1S/C27H24FN5O4/c1-36-23-13-10-19(14-24(23)37-2)27(35)29-16-25(34)31-30-15-20-17-33(22-6-4-3-5-7-22)32-26(20)18-8-11-21(28)12-9-18/h3-15,17H,16H2,1-2H3,(H,29,35)(H,31,34)/b30-15+
InChIKey
IBASWRHOHMFJQR-FJEPWZHXSA-N
Compound name
N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.18124 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.18852 218.8
[M+Na]+ 524.17046 223.6
[M-H]- 500.17396 229.4
[M+NH4]+ 519.21506 223.3
[M+K]+ 540.14440 218.4
[M+H-H2O]+ 484.17850 204.8
[M+HCOO]- 546.17944 241.9
[M+CH3COO]- 560.19509 249.7
[M+Na-2H]- 522.15591 218.7
[M]+ 501.18069 221.5
[M]- 501.18179 221.5
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.