CID 121578717

1-[3-(4-bromophenyl)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1h-pyrazol-1-yl]-2-chloroethan-1-one

Structural Information

Molecular Formula
C19H18BrClN2O3
SMILES
COC1=CC(=C(C=C1)C2CC(=NN2C(=O)CCl)C3=CC=C(C=C3)Br)OC
InChI
InChI=1S/C19H18BrClN2O3/c1-25-14-7-8-15(18(9-14)26-2)17-10-16(22-23(17)19(24)11-21)12-3-5-13(20)6-4-12/h3-9,17H,10-11H2,1-2H3
InChIKey
WMFFHQQQRBVBOB-UHFFFAOYSA-N
Compound name
1-[5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

436.01892 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.02620 191.4
[M+Na]+ 459.00814 203.6
[M-H]- 435.01164 201.4
[M+NH4]+ 454.05274 205.3
[M+K]+ 474.98208 190.7
[M+H-H2O]+ 419.01618 189.0
[M+HCOO]- 481.01712 205.1
[M+CH3COO]- 495.03277 220.9
[M+Na-2H]- 456.99359 191.6
[M]+ 436.01837 215.2
[M]- 436.01947 215.2
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