CID 4147846

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

Structural Information

Molecular Formula
C17H14BrN3O
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)Br)N
InChI
InChI=1S/C17H14BrN3O/c1-11-2-4-12(5-3-11)16(22)15-10-20-21(17(15)19)14-8-6-13(18)7-9-14/h2-10H,19H2,1H3
InChIKey
KTNKYJUNJZBPTF-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-bromophenyl)pyrazol-4-yl]-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.032 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.03928 175.0
[M+Na]+ 378.02122 186.6
[M-H]- 354.02472 184.9
[M+NH4]+ 373.06582 190.3
[M+K]+ 393.99516 173.6
[M+H-H2O]+ 338.02926 172.2
[M+HCOO]- 400.03020 195.2
[M+CH3COO]- 414.04585 188.0
[M+Na-2H]- 376.00667 177.6
[M]+ 355.03145 193.0
[M]- 355.03255 193.0
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.