CID 100462

65240-98-4

Structural Information

Molecular Formula
C21H24N4O5S
SMILES
CNC(=O)OCCN(CCOC(=O)NC)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
InChI
InChI=1S/C21H24N4O5S/c1-22-19(26)29-13-11-24(12-14-30-20(27)23-2)21(28)25-15-7-3-5-9-17(15)31-18-10-6-4-8-16(18)25/h3-10H,11-14H2,1-2H3,(H,22,26)(H,23,27)
InChIKey
YEJPBZOMYDQIJR-UHFFFAOYSA-N
Compound name
2-[2-(methylcarbamoyloxy)ethyl-(phenothiazine-10-carbonyl)amino]ethyl N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

444.14673 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.15401 199.2
[M+Na]+ 467.13595 201.3
[M-H]- 443.13945 202.6
[M+NH4]+ 462.18055 208.5
[M+K]+ 483.10989 199.5
[M+H-H2O]+ 427.14399 189.8
[M+HCOO]- 489.14493 213.3
[M+CH3COO]- 503.16058 236.7
[M+Na-2H]- 465.12140 202.7
[M]+ 444.14618 204.7
[M]- 444.14728 204.7
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