CID 16093346

918540-35-9

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: 5
Patents: 218.10553 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.11281	147.9
[M+Na]+	241.09475	160.0
[M+NH4]+	236.13935	155.0
[M+K]+	257.06869	156.8
[M-H]-	217.09825	147.4
[M+Na-2H]-	239.08020	153.3
[M]+	218.10498	149.4
[M]-	218.10608	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe