CID 26803

Isonipecotic acid, 1-(3-phenothiazin-10-ylpropyl)-4-phenyl-, ethyl ester, hydrobromide

Structural Information

Molecular Formula
C30H33NO2S
SMILES
CCOC(=O)C1(CCC(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42)C5=CC=CC=C5
InChI
InChI=1S/C30H33NO2S/c1-2-33-29(32)30(24-12-4-3-5-13-24)20-18-23(19-21-30)11-10-22-31-25-14-6-8-16-27(25)34-28-17-9-7-15-26(28)31/h3-9,12-17,23H,2,10-11,18-22H2,1H3
InChIKey
CTTZWNHYJJHTCN-UHFFFAOYSA-N
Compound name
ethyl 4-(3-phenothiazin-10-ylpropyl)-1-phenylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.2232 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.23048 215.9
[M+Na]+ 494.21242 218.8
[M-H]- 470.21592 222.8
[M+NH4]+ 489.25702 225.6
[M+K]+ 510.18636 211.5
[M+H-H2O]+ 454.22046 203.6
[M+HCOO]- 516.22140 223.0
[M+CH3COO]- 530.23705 221.4
[M+Na-2H]- 492.19787 216.1
[M]+ 471.22265 214.6
[M]- 471.22375 214.6
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.