CID 3840522

618444-50-1

Structural Information

Molecular Formula
C16H11Cl3N2O
SMILES
C1=CC(=CC(=C1)Cl)N2C=C(C(=N2)C3=C(C=C(C=C3)Cl)Cl)CO
InChI
InChI=1S/C16H11Cl3N2O/c17-11-2-1-3-13(6-11)21-8-10(9-22)16(20-21)14-5-4-12(18)7-15(14)19/h1-8,22H,9H2
InChIKey
GPRFJBNYBXTRCC-UHFFFAOYSA-N
Compound name
[1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)pyrazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.99368 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.000956 176.1
[M+Na]+ 374.982898 187.8
[M-H]- 350.986404 180.4
[M+NH4]+ 370.027503 189.1
[M+K]+ 390.956838 179.2
[M+H-H2O]+ 334.990940 167.8
[M+HCOO]- 396.991881 182.2
[M+CH3COO]- 411.007531 186.3
[M+Na-2H]- 372.968346 175.9
[M]+ 351.99313142 179.9
[M]- 351.99422858 179.9
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.