CID 478593

Chembl3612690

Structural Information

Molecular Formula
C17H17ClN2O2S
SMILES
COC(=O)NCCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C17H17ClN2O2S/c1-22-17(21)19-9-4-10-20-13-5-2-3-6-15(13)23-16-8-7-12(18)11-14(16)20/h2-3,5-8,11H,4,9-10H2,1H3,(H,19,21)
InChIKey
DZNBLECTIOJCMR-UHFFFAOYSA-N
Compound name
methyl N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

348.06992 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07720 175.0
[M+Na]+ 371.05914 183.2
[M-H]- 347.06264 178.5
[M+NH4]+ 366.10374 190.3
[M+K]+ 387.03308 177.0
[M+H-H2O]+ 331.06718 168.1
[M+HCOO]- 393.06812 184.8
[M+CH3COO]- 407.08377 185.1
[M+Na-2H]- 369.04459 179.3
[M]+ 348.06937 180.7
[M]- 348.07047 180.7
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