CID 4962451

132064-28-9

Structural Information

Molecular Formula

C₁₃H₁₁N₃S

SMILES

C1=CC=C2C(=C1)N=C(S2)C3=CC(=C(C=C3)N)N

InChI

InChI=1S/C13H11N3S/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H,14-15H2

InChIKey

ICSPQPFVCIHHSE-UHFFFAOYSA-N

Compound name

4-(1,3-benzothiazol-2-yl)benzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 241.06737 Da
Monoisotopic Mass: 2.9
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]+	242.07465	149.1
[M+Na]+	264.05659	160.6
[M-H]-	240.06009	156.1
[M+NH4]+	259.10119	168.4
[M+K]+	280.03053	154.3
[M+H-H2O]+	224.06463	142.4
[M+HCOO]-	286.06557	170.5
[M+CH3COO]-	300.08122	162.7
[M+Na-2H]-	262.04204	153.6
[M]+	241.06682	150.0
[M]-	241.06792	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe