CID 28909

25369-81-7

Structural Information

Molecular Formula
C13H19N3S
SMILES
CCN(CC)CCSC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C13H19N3S/c1-3-16(4-2)9-10-17-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)
InChIKey
WVJJDNQWZCDSAS-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

249.12997 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.13725 155.8
[M+Na]+ 272.11919 164.4
[M-H]- 248.12269 158.0
[M+NH4]+ 267.16379 174.1
[M+K]+ 288.09313 160.1
[M+H-H2O]+ 232.12723 148.4
[M+HCOO]- 294.12817 173.6
[M+CH3COO]- 308.14382 196.3
[M+Na-2H]- 270.10464 159.1
[M]+ 249.12942 160.7
[M]- 249.13052 160.7
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

patents stripe