CID 3049789

Brn 1194369

Structural Information

Molecular Formula
C21H23ClN4O5S
SMILES
CNC(=O)OCCN(CCOC(=O)NC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C21H23ClN4O5S/c1-23-19(27)30-11-9-25(10-12-31-20(28)24-2)21(29)26-15-5-3-4-6-17(15)32-18-8-7-14(22)13-16(18)26/h3-8,13H,9-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKey
IPHHAKZHHLDMOF-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenothiazine-10-carbonyl)-[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.10776 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11504 204.4
[M+Na]+ 501.09698 208.1
[M-H]- 477.10048 208.4
[M+NH4]+ 496.14158 213.7
[M+K]+ 517.07092 205.2
[M+H-H2O]+ 461.10502 196.5
[M+HCOO]- 523.10596 214.2
[M+CH3COO]- 537.12161 241.4
[M+Na-2H]- 499.08243 207.1
[M]+ 478.10721 212.9
[M]- 478.10831 212.9
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.