CID 10198518

1-cyclopentyl-1,2,3-benzotriazole-5-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

C1CCC(C1)N2C3=C(C=C(C=C3)C(=O)O)N=N2

InChI

InChI=1S/C12H13N3O2/c16-12(17)8-5-6-11-10(7-8)13-14-15(11)9-3-1-2-4-9/h5-7,9H,1-4H2,(H,16,17)

InChIKey

PFTXWYUOGYWVRS-UHFFFAOYSA-N

Compound name

1-cyclopentylbenzotriazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 231.10077 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]+	232.108046	150.0
[M+Na]+	254.089988	158.8
[M-H]-	230.093494	153.1
[M+NH4]+	249.134593	167.6
[M+K]+	270.063928	155.3
[M+H-H2O]+	214.098030	141.9
[M+HCOO]-	276.098971	169.2
[M+CH3COO]-	290.114621	162.1
[M+Na-2H]-	252.075436	152.4
[M]+	231.10022142	149.5
[M]-	231.10131858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe