CID 62871

Perphenazine enanthate

Structural Information

Molecular Formula
C28H38ClN3O2S
SMILES
CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
InChIKey
PWEGQJCIAMJJHC-UHFFFAOYSA-N
Compound name
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

82
Patents

515.2373 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.24458 224.0
[M+Na]+ 538.22652 226.8
[M-H]- 514.23002 224.9
[M+NH4]+ 533.27112 229.1
[M+K]+ 554.20046 218.4
[M+H-H2O]+ 498.23456 212.3
[M+HCOO]- 560.23550 223.3
[M+CH3COO]- 574.25115 227.6
[M+Na-2H]- 536.21197 220.9
[M]+ 515.23675 228.0
[M]- 515.23785 228.0
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