CID 4348588

618091-27-3

Structural Information

Molecular Formula
C16H11Cl2N3O
SMILES
C1=CC(=CC=C1C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)Cl)N)Cl
InChI
InChI=1S/C16H11Cl2N3O/c17-11-3-1-10(2-4-11)15(22)14-9-20-21(16(14)19)13-7-5-12(18)6-8-13/h1-9H,19H2
InChIKey
RORQAHLLARLTJT-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-chlorophenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.02792 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.035196 174.0
[M+Na]+ 354.017138 184.7
[M-H]- 330.020644 180.7
[M+NH4]+ 349.061743 187.7
[M+K]+ 369.991078 176.8
[M+H-H2O]+ 314.025180 165.2
[M+HCOO]- 376.026121 187.0
[M+CH3COO]- 390.041771 185.1
[M+Na-2H]- 352.002586 174.7
[M]+ 331.02737142 176.5
[M]- 331.02846858 176.5
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.