CID 68128658

Tert-butyl 2-amino-1h-1,3-benzodiazole-6-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₂

SMILES

CC(C)(C)OC(=O)C1=CC2=C(C=C1)N=C(N2)N

InChI

InChI=1S/C12H15N3O2/c1-12(2,3)17-10(16)7-4-5-8-9(6-7)15-11(13)14-8/h4-6H,1-3H3,(H3,13,14,15)

InChIKey

SXEIINBWQHDSBT-UHFFFAOYSA-N

Compound name

tert-butyl 2-amino-3H-benzimidazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 233.11642 Da
Monoisotopic Mass: 2.1
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]+	234.123696	153.5
[M+Na]+	256.105638	162.9
[M-H]-	232.109144	154.6
[M+NH4]+	251.150243	170.9
[M+K]+	272.079578	159.5
[M+H-H2O]+	216.113680	147.0
[M+HCOO]-	278.114621	173.5
[M+CH3COO]-	292.130271	190.0
[M+Na-2H]-	254.091086	158.9
[M]+	233.11587142	154.6
[M]-	233.11696858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe