CID 3056402

73771-29-6

Structural Information

Molecular Formula
C22H28ClN3OS
SMILES
C1CN(CCN1CCCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
InChI
InChI=1S/C22H28ClN3OS/c23-18-7-8-22-20(17-18)26(19-5-1-2-6-21(19)28-22)10-4-3-9-24-11-13-25(14-12-24)15-16-27/h1-2,5-8,17,27H,3-4,9-16H2
InChIKey
ZOQJROVJDRLFOR-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-chlorophenothiazin-10-yl)butyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.16415 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.17143 196.3
[M+Na]+ 440.15337 202.0
[M-H]- 416.15687 197.2
[M+NH4]+ 435.19797 205.2
[M+K]+ 456.12731 193.3
[M+H-H2O]+ 400.16141 186.2
[M+HCOO]- 462.16235 197.0
[M+CH3COO]- 476.17800 202.4
[M+Na-2H]- 438.13882 196.6
[M]+ 417.16360 196.9
[M]- 417.16470 196.9
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.