CID 375238

Nsc654627

Structural Information

Molecular Formula
C27H26Cl2N2O3
SMILES
CC(C)(C(=O)N1CCN(CC1)C2=CC=CC=C2)OC3=C(C=C(C=C3)C(=O)C4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C27H26Cl2N2O3/c1-27(2,26(33)31-16-14-30(15-17-31)22-6-4-3-5-7-22)34-24-13-10-20(18-23(24)29)25(32)19-8-11-21(28)12-9-19/h3-13,18H,14-17H2,1-2H3
InChIKey
WPVVUFKHKNQYRL-UHFFFAOYSA-N
Compound name
2-[2-chloro-4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.13205 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.13933 216.1
[M+Na]+ 519.12127 220.9
[M-H]- 495.12477 223.9
[M+NH4]+ 514.16587 220.5
[M+K]+ 535.09521 213.7
[M+H-H2O]+ 479.12931 203.9
[M+HCOO]- 541.13025 219.0
[M+CH3COO]- 555.14590 236.7
[M+Na-2H]- 517.10672 214.1
[M]+ 496.13150 217.4
[M]- 496.13260 217.4
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.