CID 47566

Brn 1198326

Structural Information

Molecular Formula
C27H35ClN4O5S
SMILES
CCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C27H35ClN4O5S/c1-3-5-13-29-25(33)36-17-15-31(16-18-37-26(34)30-14-6-4-2)27(35)32-21-9-7-8-10-23(21)38-24-12-11-20(28)19-22(24)32/h7-12,19H,3-6,13-18H2,1-2H3,(H,29,33)(H,30,34)
InChIKey
SEGKZSJMDIEABH-UHFFFAOYSA-N
Compound name
2-[2-(butylcarbamoyloxy)ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.20166 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.20894 229.6
[M+Na]+ 585.19088 230.4
[M-H]- 561.19438 232.3
[M+NH4]+ 580.23548 235.3
[M+K]+ 601.16482 226.4
[M+H-H2O]+ 545.19892 220.6
[M+HCOO]- 607.19986 237.4
[M+CH3COO]- 621.21551 258.3
[M+Na-2H]- 583.17633 229.6
[M]+ 562.20111 239.9
[M]- 562.20221 239.9
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.