CID 820898

2-methyl-1-(prop-2-yn-1-yl)-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C11H10N2
SMILES
CC1=NC2=CC=CC=C2N1CC#C
InChI
InChI=1S/C11H10N2/c1-3-8-13-9(2)12-10-6-4-5-7-11(10)13/h1,4-7H,8H2,2H3
InChIKey
BVJTXVFAGWQFSW-UHFFFAOYSA-N
Compound name
2-methyl-1-prop-2-ynylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

170.0844 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.091676 136.0
[M+Na]+ 193.073618 149.1
[M-H]- 169.077124 136.3
[M+NH4]+ 188.118223 154.5
[M+K]+ 209.047558 143.0
[M+H-H2O]+ 153.081660 122.6
[M+HCOO]- 215.082601 153.3
[M+CH3COO]- 229.098251 148.3
[M+Na-2H]- 191.059066 141.8
[M]+ 170.08385142 132.8
[M]- 170.08494858 132.8
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