CID 58356411

1198437-54-5

Structural Information

Molecular Formula

C₆H₉N₃O₂

SMILES

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

InChI

InChI=1S/C6H9N3O2/c1-4(2)9-5(6(10)11)3-7-8-9/h3-4H,1-2H3,(H,10,11)

InChIKey

ASQOXRWFHSEAIF-UHFFFAOYSA-N

Compound name

3-propan-2-yltriazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 155.06947 Da
Monoisotopic Mass: 0.3
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]+	156.07675	131.2
[M+Na]+	178.05869	140.0
[M-H]-	154.06219	130.0
[M+NH4]+	173.10329	149.3
[M+K]+	194.03263	139.3
[M+H-H2O]+	138.06673	124.0
[M+HCOO]-	200.06767	150.6
[M+CH3COO]-	214.08332	174.0
[M+Na-2H]-	176.04414	134.8
[M]+	155.06892	131.6
[M]-	155.07002	131.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe