CID 83045

13012-66-3

Structural Information

Molecular Formula

C₁₉H₂₂N₂OS

SMILES

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

InChI

InChI=1S/C19H22N2OS/c1-3-20(4-2)14-13-19(22)21-15-9-5-7-11-17(15)23-18-12-8-6-10-16(18)21/h5-12H,3-4,13-14H2,1-2H3

InChIKey

VKRMTQPPGJINJJ-UHFFFAOYSA-N

Compound name

3-(diethylamino)-1-phenothiazin-10-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 326.1453 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]+	327.152576	175.3
[M+Na]+	349.134518	181.3
[M-H]-	325.138024	179.6
[M+NH4]+	344.179123	190.9
[M+K]+	365.108458	176.7
[M+H-H2O]+	309.142560	166.9
[M+HCOO]-	371.143501	189.1
[M+CH3COO]-	385.159151	214.9
[M+Na-2H]-	347.119966	178.7
[M]+	326.14475142	178.9
[M]-	326.14584858	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe