CID 4927

Promethazine

Structural Information

Molecular Formula

C₁₇H₂₀N₂S

SMILES

CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C

InChI

InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3

InChIKey

PWWVAXIEGOYWEE-UHFFFAOYSA-N

Compound name

N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 4316
References: 85252
Patents: 284.1347 Da
Monoisotopic Mass: 4.8
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]+	285.141976	163.4
[M+Na]+	307.123918	170.1
[M-H]-	283.127424	168.0
[M+NH4]+	302.168523	180.9
[M+K]+	323.097858	165.9
[M+H-H2O]+	267.131960	155.4
[M+HCOO]-	329.132901	177.5
[M+CH3COO]-	343.148551	174.3
[M+Na-2H]-	305.109366	167.6
[M]+	284.13415142	165.7
[M]-	284.13524858	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe