CID 1096336

842971-05-5

Structural Information

Molecular Formula

C₇H₁₁N₃O₂

SMILES

CC1=NN(C(=N1)C)CCC(=O)O

InChI

InChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)

InChIKey

ZEQPXXPPGJVSJN-UHFFFAOYSA-N

Compound name

3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 169.08513 Da
Monoisotopic Mass: 0.2
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	136.5
[M+Na]+	192.07435	147.0
[M+NH4]+	187.11895	142.2
[M+K]+	208.04829	144.9
[M-H]-	168.07785	134.5
[M+Na-2H]-	190.05980	139.9
[M]+	169.08458	137.0
[M]-	169.08568	137.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.