CID 3685565

380196-84-9

Structural Information

Molecular Formula
C18H17ClN2O2
SMILES
COC1=CC=C(C=C1)C2CC(=NN2C(=O)CCl)C3=CC=CC=C3
InChI
InChI=1S/C18H17ClN2O2/c1-23-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)20-21(17)18(22)12-19/h2-10,17H,11-12H2,1H3
InChIKey
YJDRECSFQDETIE-UHFFFAOYSA-N
Compound name
2-chloro-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.09787 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.105146 176.2
[M+Na]+ 351.087088 184.6
[M-H]- 327.090594 183.2
[M+NH4]+ 346.131693 189.7
[M+K]+ 367.061028 178.5
[M+H-H2O]+ 311.095130 166.5
[M+HCOO]- 373.096071 192.1
[M+CH3COO]- 387.111721 187.0
[M+Na-2H]- 349.072536 176.8
[M]+ 328.09732142 179.1
[M]- 328.09841858 179.1
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.