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]+ 329.10515 176.2
[M+Na]+ 351.08709 184.6
[M-H]- 327.09059 183.2
[M+NH4]+ 346.13169 189.7
[M+K]+ 367.06103 178.5
[M+H-H2O]+ 311.09513 166.5
[M+HCOO]- 373.09607 192.1
[M+CH3COO]- 387.11172 187.0
[M+Na-2H]- 349.07254 176.8
[M]+ 328.09732 179.1
[M]- 328.09842 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.