CID 890823

3-allyl-4-amino-5-(1-methyl-1h-benzimidazol-2-yl)-1,3-thiazole-2(3h)-thione

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07326 166.8
[M+Na]+ 325.05520 181.6
[M-H]- 301.05870 172.5
[M+NH4]+ 320.09980 184.6
[M+K]+ 341.02914 173.7
[M+H-H2O]+ 285.06324 161.1
[M+HCOO]- 347.06418 180.8
[M+CH3COO]- 361.07983 179.5
[M+Na-2H]- 323.04065 164.5
[M]+ 302.06543 172.3
[M]- 302.06653 172.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.