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

No literature data available for this compound.

Patent stripe

patents stripe