CID 11203271

Perphenazine 4-aminobutyrate

Structural Information

Molecular Formula
C25H33ClN4O2S
SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCOC(=O)CCCN
InChI
InChI=1S/C25H33ClN4O2S/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2
InChIKey
BABFYCSPNDKXRI-UHFFFAOYSA-N
Compound name
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 4-aminobutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

58
Patents

488.20126 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.20854 213.4
[M+Na]+ 511.19048 216.8
[M-H]- 487.19398 214.4
[M+NH4]+ 506.23508 219.1
[M+K]+ 527.16442 208.7
[M+H-H2O]+ 471.19852 202.6
[M+HCOO]- 533.19946 214.2
[M+CH3COO]- 547.21511 217.7
[M+Na-2H]- 509.17593 212.1
[M]+ 488.20071 215.2
[M]- 488.20181 215.2
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