CID 20591082

Dimethyl-2h-1,2,3-triazole-4-carboxylicacid

Structural Information

Molecular Formula

C₅H₇N₃O₂

SMILES

CC1=NN(N=C1C(=O)O)C

InChI

InChI=1S/C5H7N3O2/c1-3-4(5(9)10)7-8(2)6-3/h1-2H3,(H,9,10)

InChIKey

FPZBNMRECIBCLN-UHFFFAOYSA-N

Compound name

2,5-dimethyltriazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 141.05383 Da
Monoisotopic Mass: 0.5
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]+	142.06111	126.2
[M+Na]+	164.04305	136.7
[M-H]-	140.04655	125.4
[M+NH4]+	159.08765	145.3
[M+K]+	180.01699	135.7
[M+H-H2O]+	124.05109	119.5
[M+HCOO]-	186.05203	147.0
[M+CH3COO]-	200.06768	171.3
[M+Na-2H]-	162.02850	130.9
[M]+	141.05328	127.3
[M]-	141.05438	127.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe