CID 28903

18129-33-4

Structural Information

Molecular Formula
C12H18N3S
SMILES
C[N+](C)(C)CCSC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C12H18N3S/c1-15(2,3)8-9-16-12-13-10-6-4-5-7-11(10)14-12/h4-7H,8-9H2,1-3H3,(H,13,14)/q+1
InChIKey
LVQWPOUQQDYRJA-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylsulfanyl)ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.12215 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12943 149.3
[M+Na]+ 259.11137 158.8
[M-H]- 235.11487 152.1
[M+NH4]+ 254.15597 168.2
[M+K]+ 275.08531 149.1
[M+H-H2O]+ 219.11941 145.4
[M+HCOO]- 281.12035 166.5
[M+CH3COO]- 295.13600 186.3
[M+Na-2H]- 257.09682 157.6
[M]+ 236.12160 152.0
[M]- 236.12270 152.0
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.