CID 84039122

1545863-47-5

Structural Information

Molecular Formula

C₈H₁₀N₂O₃

SMILES

C1CCOC2=C(C=NN2C1)C(=O)O

InChI

InChI=1S/C8H10N2O3/c11-8(12)6-5-9-10-3-1-2-4-13-7(6)10/h5H,1-4H2,(H,11,12)

InChIKey

JBBJTLCJMYTHLW-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 182.06914 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]+	183.07642	136.2
[M+Na]+	205.05836	144.4
[M+NH4]+	200.10296	142.3
[M+K]+	221.03230	144.1
[M-H]-	181.06186	136.3
[M+Na-2H]-	203.04381	138.9
[M]+	182.06859	137.0
[M]-	182.06969	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe