CID 3023106

2,10-dipropionyl-10h-phenothiazine

Structural Information

Molecular Formula

C₁₈H₁₇NO₂S

SMILES

CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CC

InChI

InChI=1S/C18H17NO2S/c1-3-15(20)12-9-10-17-14(11-12)19(18(21)4-2)13-7-5-6-8-16(13)22-17/h5-11H,3-4H2,1-2H3

InChIKey

INBFDIYBWKUJRJ-UHFFFAOYSA-N

Compound name

1-(10-propanoylphenothiazin-2-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.098 Da
Monoisotopic Mass: 3.6
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]+	312.105276	169.9
[M+Na]+	334.087218	177.7
[M-H]-	310.090724	173.5
[M+NH4]+	329.131823	185.9
[M+K]+	350.061158	172.7
[M+H-H2O]+	294.095260	162.5
[M+HCOO]-	356.096201	182.0
[M+CH3COO]-	370.111851	207.1
[M+Na-2H]-	332.072666	172.2
[M]+	311.09745142	173.2
[M]-	311.09854858	173.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.