CID 135853472

3219-73-6

Structural Information

Molecular Formula

C₁₅H₁₃N₃O₂S

SMILES

CC1=CC(=C(C=C1)O)N=NC2=NC3=C(S2)C=C(C=C3)OC

InChI

InChI=1S/C15H13N3O2S/c1-9-3-6-13(19)12(7-9)17-18-15-16-11-5-4-10(20-2)8-14(11)21-15/h3-8,19H,1-2H3

InChIKey

XXEIZMNNXCPRNK-UHFFFAOYSA-N

Compound name

2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-4-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 299.07285 Da
Monoisotopic Mass: 4.5
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]+	300.080126	165.1
[M+Na]+	322.062068	176.7
[M-H]-	298.065574	174.5
[M+NH4]+	317.106673	183.3
[M+K]+	338.036008	172.1
[M+H-H2O]+	282.070110	157.3
[M+HCOO]-	344.071051	189.0
[M+CH3COO]-	358.086701	178.8
[M+Na-2H]-	320.047516	170.3
[M]+	299.07230142	172.7
[M]-	299.07339858	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe