CID 32725

1-methyl-2-(gamma-aminopropylthio)benzimidazole oxalate

Structural Information

Molecular Formula
C11H16N3S
SMILES
C[N+]1=C(NC2=CC=CC=C21)SCCCN
InChI
InChI=1S/C11H15N3S/c1-14-10-6-3-2-5-9(10)13-11(14)15-8-4-7-12/h2-3,5-6H,4,7-8,12H2,1H3/p+1
InChIKey
VDLZKNXYZOLKBI-UHFFFAOYSA-O
Compound name
3-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.10649 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.11377 145.2
[M+Na]+ 245.09571 155.3
[M-H]- 221.09921 146.5
[M+NH4]+ 240.14031 163.7
[M+K]+ 261.06965 144.3
[M+H-H2O]+ 205.10375 141.5
[M+HCOO]- 267.10469 162.3
[M+CH3COO]- 281.12034 180.8
[M+Na-2H]- 243.08116 151.2
[M]+ 222.10594 146.2
[M]- 222.10704 146.2
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.