CID 890823

618072-96-1

Structural Information

Molecular Formula

C₁₄H₁₄N₄S₂

SMILES

CN1C2=CC=CC=C2N=C1C3=C(N(C(=S)S3)CC=C)N

InChI

InChI=1S/C14H14N4S2/c1-3-8-18-12(15)11(20-14(18)19)13-16-9-6-4-5-7-10(9)17(13)2/h3-7H,1,8,15H2,2H3

InChIKey

CRWXYROJUWZFOO-UHFFFAOYSA-N

Compound name

4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 302.06598 Da
Monoisotopic Mass: 2.4
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]+	303.073256	166.8
[M+Na]+	325.055198	181.6
[M-H]-	301.058704	172.5
[M+NH4]+	320.099803	184.6
[M+K]+	341.029138	173.7
[M+H-H2O]+	285.063240	161.1
[M+HCOO]-	347.064181	180.8
[M+CH3COO]-	361.079831	179.5
[M+Na-2H]-	323.040646	164.5
[M]+	302.06543142	172.3
[M]-	302.06652858	172.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.