CID 364066

Nsc629705

Structural Information

Molecular Formula
C12H17N3S
SMILES
CCN(CC)CSC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C12H17N3S/c1-3-15(4-2)9-16-12-13-10-7-5-6-8-11(10)14-12/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKey
OGKTXYCRUZLYFR-UHFFFAOYSA-N
Compound name
N-(1H-benzimidazol-2-ylsulfanylmethyl)-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.11432 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12160 151.4
[M+Na]+ 258.10354 160.5
[M-H]- 234.10704 153.7
[M+NH4]+ 253.14814 170.2
[M+K]+ 274.07748 156.4
[M+H-H2O]+ 218.11158 144.1
[M+HCOO]- 280.11252 169.5
[M+CH3COO]- 294.12817 193.3
[M+Na-2H]- 256.08899 155.2
[M]+ 235.11377 156.0
[M]- 235.11487 156.0
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.