CID 3250662

(5-amino-1-(4-chlorophenyl)-1h-pyrazol-4-yl)(4-bromophenyl)methanone

Structural Information

Molecular Formula
C16H11BrClN3O
SMILES
C1=CC(=CC=C1C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)Cl)N)Br
InChI
InChI=1S/C16H11BrClN3O/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
KTDFMVZWHZFHJW-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-chlorophenyl)pyrazol-4-yl]-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.9774 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.98468 176.2
[M+Na]+ 397.96662 189.2
[M-H]- 373.97012 186.0
[M+NH4]+ 393.01122 191.6
[M+K]+ 413.94056 174.7
[M+H-H2O]+ 357.97466 173.8
[M+HCOO]- 419.97560 192.2
[M+CH3COO]- 433.99125 189.3
[M+Na-2H]- 395.95207 178.9
[M]+ 374.97685 196.0
[M]- 374.97795 196.0
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.