CID 65044

Dtxsid60936593

Structural Information

Molecular Formula

C₁₂H₉N₃S

SMILES

C1=CC2=C(C=C1N)SC3=CC(=N)C=CC3=N2

InChI

InChI=1S/C12H9N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,13H,14H2

InChIKey

SHHZUHVSERGLNW-UHFFFAOYSA-N

Compound name

7-iminophenothiazin-3-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 376
References: 112212
Patents: 227.05171 Da
Monoisotopic Mass: 1.4
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]+	228.05899	142.4
[M+Na]+	250.04093	153.2
[M-H]-	226.04443	146.7
[M+NH4]+	245.08553	161.5
[M+K]+	266.01487	146.9
[M+H-H2O]+	210.04897	135.8
[M+HCOO]-	272.04991	160.9
[M+CH3COO]-	286.06556	155.4
[M+Na-2H]-	248.02638	151.1
[M]+	227.05116	142.1
[M]-	227.05226	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe