CID 16093346

Tert-butyl 1h-1,3-benzodiazole-5-carboxylate

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CC(C)(C)OC(=O)C1=CC2=C(C=C1)N=CN2
InChI
InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)8-4-5-9-10(6-8)14-7-13-9/h4-7H,1-3H3,(H,13,14)
InChIKey
KRHMSTYLVGKOFQ-UHFFFAOYSA-N
Compound name
tert-butyl 3H-benzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

218.10553 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11281 149.4
[M+Na]+ 241.09475 158.9
[M-H]- 217.09825 150.7
[M+NH4]+ 236.13935 167.8
[M+K]+ 257.06869 155.8
[M+H-H2O]+ 201.10279 143.0
[M+HCOO]- 263.10373 169.0
[M+CH3COO]- 277.11938 184.4
[M+Na-2H]- 239.08020 156.0
[M]+ 218.10498 151.9
[M]- 218.10608 151.9
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

patents stripe