CID 20516237

7-methoxy-alpha,10-dimethyl-10h-phenothiazine-2-acetaldehyde

Structural Information

Molecular Formula

C₁₇H₁₇NO₂S

SMILES

CC(C=O)C1=CC2=C(C=C1)SC3=C(N2C)C=CC(=C3)OC

InChI

InChI=1S/C17H17NO2S/c1-11(10-19)12-4-7-16-15(8-12)18(2)14-6-5-13(20-3)9-17(14)21-16/h4-11H,1-3H3

InChIKey

XKENBZAHEKKCMD-UHFFFAOYSA-N

Compound name

2-(7-methoxy-10-methylphenothiazin-2-yl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 299.098 Da
Monoisotopic Mass: 3.7
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]+	300.105276	166.3
[M+Na]+	322.087218	175.5
[M-H]-	298.090724	170.4
[M+NH4]+	317.131823	183.3
[M+K]+	338.061158	170.7
[M+H-H2O]+	282.095260	159.0
[M+HCOO]-	344.096201	179.5
[M+CH3COO]-	358.111851	177.7
[M+Na-2H]-	320.072666	169.4
[M]+	299.09745142	171.1
[M]-	299.09854858	171.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe