CID 36885

1-sec-butoxymethyl benzimidazole oxalate

Structural Information

Molecular Formula
C12H17N2O
SMILES
CCC(C)OC[N+]1=CNC2=CC=CC=C21
InChI
InChI=1S/C12H16N2O/c1-3-10(2)15-9-14-8-13-11-6-4-5-7-12(11)14/h4-8,10H,3,9H2,1-2H3/p+1
InChIKey
DRHSIXVHAWHTHK-UHFFFAOYSA-O
Compound name
3-(butan-2-yloxymethyl)-1H-benzimidazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.1341 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.14138 147.1
[M+Na]+ 228.12332 155.7
[M-H]- 204.12682 148.2
[M+NH4]+ 223.16792 165.6
[M+K]+ 244.09726 146.7
[M+H-H2O]+ 188.13136 142.6
[M+HCOO]- 250.13230 167.6
[M+CH3COO]- 264.14795 177.6
[M+Na-2H]- 226.10877 155.3
[M]+ 205.13355 148.2
[M]- 205.13465 148.2
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.