CID 59680732

1519876-08-4

Structural Information

Molecular Formula

C₇H₁₁N₃O₂

SMILES

CC(C)N1C=C(N=N1)CC(=O)O

InChI

InChI=1S/C7H11N3O2/c1-5(2)10-4-6(8-9-10)3-7(11)12/h4-5H,3H2,1-2H3,(H,11,12)

InChIKey

IZMXESNHLKYDOY-UHFFFAOYSA-N

Compound name

2-(1-propan-2-yltriazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 169.08513 Da
Monoisotopic Mass: -0.1
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]+	170.09241	135.7
[M+Na]+	192.07435	144.1
[M-H]-	168.07785	134.4
[M+NH4]+	187.11895	153.3
[M+K]+	208.04829	143.2
[M+H-H2O]+	152.08239	128.4
[M+HCOO]-	214.08333	154.9
[M+CH3COO]-	228.09898	177.0
[M+Na-2H]-	190.05980	138.9
[M]+	169.08458	136.6
[M]-	169.08568	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe