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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.076416 132.3
[M+Na]+ 205.058358 138.4
[M-H]- 181.061864 134.7
[M+NH4]+ 200.102963 149.0
[M+K]+ 221.032298 141.4
[M+H-H2O]+ 165.066400 125.4
[M+HCOO]- 227.067341 149.3
[M+CH3COO]- 241.082991 178.6
[M+Na-2H]- 203.043806 137.8
[M]+ 182.06859142 128.6
[M]- 182.06968858 128.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe