CID 121098

Pitofenone hydrochloride

Structural Information

Molecular Formula
C22H25NO4
SMILES
COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)OCCN3CCCCC3
InChI
InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3
InChIKey
NZHMAQSCHUSSSJ-UHFFFAOYSA-N
Compound name
methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

97
Patents

367.17834 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18562 189.0
[M+Na]+ 390.16756 201.4
[M+NH4]+ 385.21216 195.3
[M+K]+ 406.14150 194.2
[M-H]- 366.17106 193.5
[M+Na-2H]- 388.15301 196.5
[M]+ 367.17779 191.8
[M]- 367.17889 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe