CID 25003056

Schembl13496936

Structural Information

Molecular Formula
C24H17Cl3N2O
SMILES
CC1=C(N(N=C1C(=O)CC2=CC=CC=C2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H17Cl3N2O/c1-15-23(22(30)13-16-5-3-2-4-6-16)28-29(21-12-11-19(26)14-20(21)27)24(15)17-7-9-18(25)10-8-17/h2-12,14H,13H2,1H3
InChIKey
GTXRPIMCNZXFIC-UHFFFAOYSA-N
Compound name
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

454.04065 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.04793 205.9
[M+Na]+ 477.02987 216.5
[M-H]- 453.03337 214.0
[M+NH4]+ 472.07447 215.0
[M+K]+ 493.00381 207.0
[M+H-H2O]+ 437.03791 194.9
[M+HCOO]- 499.03885 211.1
[M+CH3COO]- 513.05450 214.3
[M+Na-2H]- 475.01532 202.2
[M]+ 454.04010 211.3
[M]- 454.04120 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

patents stripe