CID 103748

53151-84-1

Structural Information

Molecular Formula

C₁₁H₉N₅S

SMILES

C1=CC=C2C(=C1)C(=NC2=N)C3=C(N=C(S3)N)N

InChI

InChI=1S/C11H9N5S/c12-9-6-4-2-1-3-5(6)7(15-9)8-10(13)16-11(14)17-8/h1-4,12H,13H2,(H2,14,16)

InChIKey

DQPSHNYDEMTVTC-UHFFFAOYSA-N

Compound name

5-(3-iminoisoindol-1-yl)-1,3-thiazole-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 243.05786 Da
Monoisotopic Mass: 1.7
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]+	244.06514	149.2
[M+Na]+	266.04708	160.7
[M-H]-	242.05058	155.6
[M+NH4]+	261.09168	168.7
[M+K]+	282.02102	155.1
[M+H-H2O]+	226.05512	142.6
[M+HCOO]-	288.05606	170.7
[M+CH3COO]-	302.07171	162.5
[M+Na-2H]-	264.03253	151.3
[M]+	243.05731	148.8
[M]-	243.05841	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe