CID 51060832

3-(4-fluorophenyl)-1-phenyl-1h-pyrazole-4-carbaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C23H18FN5S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4
InChI
InChI=1S/C23H18FN5S/c24-19-13-11-17(12-14-19)22-18(16-29(28-22)21-9-5-2-6-10-21)15-25-27-23(30)26-20-7-3-1-4-8-20/h1-16H,(H2,26,27,30)/b25-15+
InChIKey
JMOUVAGXSNKBFJ-MFKUBSTISA-N
Compound name
1-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.1267 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13398 195.9
[M+Na]+ 438.11592 203.1
[M-H]- 414.11942 206.3
[M+NH4]+ 433.16052 205.2
[M+K]+ 454.08986 194.3
[M+H-H2O]+ 398.12396 183.8
[M+HCOO]- 460.12490 216.1
[M+CH3COO]- 474.14055 204.9
[M+Na-2H]- 436.10137 197.9
[M]+ 415.12615 195.1
[M]- 415.12725 195.1
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.