CID 3049790

Brn 1200889

Structural Information

Molecular Formula
C31H27ClN4O5S
SMILES
C1=CC=C(C=C1)NC(=O)OCCN(CCOC(=O)NC2=CC=CC=C2)C(=O)N3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C31H27ClN4O5S/c32-22-15-16-28-26(21-22)36(25-13-7-8-14-27(25)42-28)31(39)35(17-19-40-29(37)33-23-9-3-1-4-10-23)18-20-41-30(38)34-24-11-5-2-6-12-24/h1-16,21H,17-20H2,(H,33,37)(H,34,38)
InChIKey
BYPXFMSOXCXYHZ-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenothiazine-10-carbonyl)-[2-(phenylcarbamoyloxy)ethyl]amino]ethyl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.1391 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.14638 231.9
[M+Na]+ 625.12832 233.3
[M-H]- 601.13182 240.7
[M+NH4]+ 620.17292 234.6
[M+K]+ 641.10226 228.9
[M+H-H2O]+ 585.13636 220.6
[M+HCOO]- 647.13730 240.9
[M+CH3COO]- 661.15295 236.4
[M+Na-2H]- 623.11377 235.8
[M]+ 602.13855 238.5
[M]- 602.13965 238.5
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.