CID 18104

Carphenazine

Structural Information

Molecular Formula
C24H31N3O2S
SMILES
CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO
InChI
InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3
InChIKey
XZSMZRXAEFNJCU-UHFFFAOYSA-N
Compound name
1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

2652
Patents

425.21368 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.22096 202.4
[M+Na]+ 448.20290 206.1
[M-H]- 424.20640 203.0
[M+NH4]+ 443.24750 209.6
[M+K]+ 464.17684 198.6
[M+H-H2O]+ 408.21094 191.6
[M+HCOO]- 470.21188 206.2
[M+CH3COO]- 484.22753 207.6
[M+Na-2H]- 446.18835 201.3
[M]+ 425.21313 201.6
[M]- 425.21423 201.6
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