CID 165741870

1-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-1h-1,2,3-benzotriazole-6-carboxylic acid

Structural Information

Molecular Formula

C₁₅H₁₈N₄O₄

SMILES

CC(C)(C)OC(=O)N1CC(C1)N2C3=C(C=CC(=C3)C(=O)O)N=N2

InChI

InChI=1S/C15H18N4O4/c1-15(2,3)23-14(22)18-7-10(8-18)19-12-6-9(13(20)21)4-5-11(12)16-17-19/h4-6,10H,7-8H2,1-3H3,(H,20,21)

InChIKey

JUJGPGOLZLAINC-UHFFFAOYSA-N

Compound name

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzotriazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 318.1328 Da
Monoisotopic Mass: 1.3
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]+	319.140076	176.5
[M+Na]+	341.122018	183.3
[M-H]-	317.125524	178.0
[M+NH4]+	336.166623	181.3
[M+K]+	357.095958	183.8
[M+H-H2O]+	301.130060	162.6
[M+HCOO]-	363.131001	189.7
[M+CH3COO]-	377.146651	206.3
[M+Na-2H]-	339.107466	178.0
[M]+	318.13225142	188.3
[M]-	318.13334858	188.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.