CID 65735

Transergan

Structural Information

Molecular Formula

C₁₉H₂₂N₂O₂S

SMILES

CCN(CC)CCOC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31

InChI

InChI=1S/C19H22N2O2S/c1-3-20(4-2)13-14-23-19(22)21-15-9-5-7-11-17(15)24-18-12-8-6-10-16(18)21/h5-12H,3-4,13-14H2,1-2H3

InChIKey

ZZXINSPSKSGPQB-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl phenothiazine-10-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 41
Patents: 342.1402 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.14748	178.9
[M+Na]+	365.12942	184.7
[M-H]-	341.13292	183.1
[M+NH4]+	360.17402	193.8
[M+K]+	381.10336	180.7
[M+H-H2O]+	325.13746	170.3
[M+HCOO]-	387.13840	192.9
[M+CH3COO]-	401.15405	216.3
[M+Na-2H]-	363.11487	182.4
[M]+	342.13965	183.8
[M]-	342.14075	183.8

Literature stripe

literature stripe

Patent stripe

patents stripe