CID 73024

Methylene violet

Structural Information

Molecular Formula

C₁₄H₁₂N₂OS

SMILES

CN(C)C1=CC2=C(C=C1)N=C3C=CC(=O)C=C3S2

InChI

InChI=1S/C14H12N2OS/c1-16(2)9-3-5-11-13(7-9)18-14-8-10(17)4-6-12(14)15-11/h3-8H,1-2H3

InChIKey

ALJHHTHBYJROOG-UHFFFAOYSA-N

Compound name

7-(dimethylamino)phenothiazin-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 25
References: 2660
Patents: 256.06705 Da
Monoisotopic Mass: 2.1
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]+	257.07433	152.3
[M+Na]+	279.05627	162.8
[M-H]-	255.05977	158.3
[M+NH4]+	274.10087	171.3
[M+K]+	295.03021	158.5
[M+H-H2O]+	239.06431	144.9
[M+HCOO]-	301.06525	170.3
[M+CH3COO]-	315.08090	165.5
[M+Na-2H]-	277.04172	159.5
[M]+	256.06650	156.8
[M]-	256.06760	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe