CID 6077

Acepromazine

Structural Information

Molecular Formula

C₁₉H₂₂N₂OS

SMILES

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C

InChI

InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3

InChIKey

NOSIYYJFMPDDSA-UHFFFAOYSA-N

Compound name

1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1131
References: 14753
Patents: 326.1453 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]+	327.152576	175.4
[M+Na]+	349.134518	182.0
[M-H]-	325.138024	179.9
[M+NH4]+	344.179123	191.2
[M+K]+	365.108458	177.5
[M+H-H2O]+	309.142560	167.1
[M+HCOO]-	371.143501	189.1
[M+CH3COO]-	385.159151	216.7
[M+Na-2H]-	347.119966	178.0
[M]+	326.14475142	179.4
[M]-	326.14584858	179.4

Literature stripe

literature stripe

Patent stripe

patents stripe