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: 20
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]+	219.112806	149.4
[M+Na]+	241.094748	158.9
[M-H]-	217.098254	150.7
[M+NH4]+	236.139353	167.8
[M+K]+	257.068688	155.8
[M+H-H2O]+	201.102790	143.0
[M+HCOO]-	263.103731	169.0
[M+CH3COO]-	277.119381	184.4
[M+Na-2H]-	239.080196	156.0
[M]+	218.10498142	151.9
[M]-	218.10607858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe