CID 63937309

1487610-80-9

Structural Information

Molecular Formula

C₈H₁₁N₃O₃

SMILES

C1COCCC1N2C=C(N=N2)C(=O)O

InChI

InChI=1S/C8H11N3O3/c12-8(13)7-5-11(10-9-7)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,12,13)

InChIKey

MPYZRKCEEZCDNY-UHFFFAOYSA-N

Compound name

1-(oxan-4-yl)triazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.08005 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]+	198.087326	141.1
[M+Na]+	220.069268	147.4
[M-H]-	196.072774	142.6
[M+NH4]+	215.113873	155.4
[M+K]+	236.043208	146.9
[M+H-H2O]+	180.077310	132.5
[M+HCOO]-	242.078251	157.2
[M+CH3COO]-	256.093901	178.0
[M+Na-2H]-	218.054716	144.8
[M]+	197.07950142	138.1
[M]-	197.08059858	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe