CID 799522

1-(2-methylpropyl)-1h-1,3-benzodiazole-2-carbaldehyde

Structural Information

Molecular Formula
C12H14N2O
SMILES
CC(C)CN1C2=CC=CC=C2N=C1C=O
InChI
InChI=1S/C12H14N2O/c1-9(2)7-14-11-6-4-3-5-10(11)13-12(14)8-15/h3-6,8-9H,7H2,1-2H3
InChIKey
YSSSSYAZMZMSNB-UHFFFAOYSA-N
Compound name
1-(2-methylpropyl)benzimidazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

202.11061 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.117886 144.1
[M+Na]+ 225.099828 154.5
[M-H]- 201.103334 146.6
[M+NH4]+ 220.144433 163.9
[M+K]+ 241.073768 151.2
[M+H-H2O]+ 185.107870 136.9
[M+HCOO]- 247.108811 166.6
[M+CH3COO]- 261.124461 187.1
[M+Na-2H]- 223.085276 149.6
[M]+ 202.11006142 148.0
[M]- 202.11115858 148.0
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