CID 174223

130-17-6

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₃S₂

SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N)S(=O)(=O)O

InChI

InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)

InChIKey

KGZUHYIHYBDNLC-UHFFFAOYSA-N

Compound name

2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 7
References: 562
Patents: 320.02893 Da
Monoisotopic Mass: 2.5
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]+	321.036206	169.8
[M+Na]+	343.018148	181.9
[M-H]-	319.021654	175.6
[M+NH4]+	338.062753	185.8
[M+K]+	358.992088	174.9
[M+H-H2O]+	303.026190	164.2
[M+HCOO]-	365.027131	182.7
[M+CH3COO]-	379.042781	181.6
[M+Na-2H]-	341.003596	172.7
[M]+	320.02838142	174.4
[M]-	320.02947858	174.4

Literature stripe

literature stripe

Patent stripe

patents stripe