CID 3000410

Chembl153262

Structural Information

Molecular Formula
C13H17N3S
SMILES
CC(CN1C2=CC=CC=C2NC1=S)NCC=C
InChI
InChI=1S/C13H17N3S/c1-3-8-14-10(2)9-16-12-7-5-4-6-11(12)15-13(16)17/h3-7,10,14H,1,8-9H2,2H3,(H,15,17)
InChIKey
HTWVWRWVRRXQFS-UHFFFAOYSA-N
Compound name
3-[2-(prop-2-enylamino)propyl]-1H-benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.11432 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12160 155.3
[M+Na]+ 270.10354 164.9
[M-H]- 246.10704 156.4
[M+NH4]+ 265.14814 173.0
[M+K]+ 286.07748 158.4
[M+H-H2O]+ 230.11158 148.5
[M+HCOO]- 292.11252 171.8
[M+CH3COO]- 306.12817 193.3
[M+Na-2H]- 268.08899 157.4
[M]+ 247.11377 157.3
[M]- 247.11487 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.