CID 6075

Pecazine

Structural Information

Molecular Formula

C₁₉H₂₂N₂S

SMILES

CN1CCCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42

InChI

InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3

InChIKey

CBHCDHNUZWWAPP-UHFFFAOYSA-N

Compound name

10-[(1-methylpiperidin-3-yl)methyl]phenothiazine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 137
References: 3162
Patents: 310.15036 Da
Monoisotopic Mass: 5.6
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]+	311.157636	170.8
[M+Na]+	333.139578	177.1
[M-H]-	309.143084	175.0
[M+NH4]+	328.184183	185.1
[M+K]+	349.113518	170.4
[M+H-H2O]+	293.147620	161.2
[M+HCOO]-	355.148561	179.8
[M+CH3COO]-	369.164211	179.9
[M+Na-2H]-	331.125026	173.7
[M]+	310.14981142	167.8
[M]-	310.15090858	167.8

Literature stripe

literature stripe

Patent stripe

patents stripe