CID 154881952

3-iodo-6,7-dihydro-5h-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid

Structural Information

Molecular Formula
C7H7IN2O3
SMILES
C1CN2C(=C(C(=N2)C(=O)O)I)OC1
InChI
InChI=1S/C7H7IN2O3/c8-4-5(7(11)12)9-10-2-1-3-13-6(4)10/h1-3H2,(H,11,12)
InChIKey
YRIDENBIUPJSRK-UHFFFAOYSA-N
Compound name
3-iodo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.95013 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.95741 140.5
[M+Na]+ 316.93935 142.1
[M-H]- 292.94285 135.0
[M+NH4]+ 311.98395 153.6
[M+K]+ 332.91329 147.2
[M+H-H2O]+ 276.94739 130.7
[M+HCOO]- 338.94833 153.4
[M+CH3COO]- 352.96398 186.3
[M+Na-2H]- 314.92480 134.1
[M]+ 293.94958 137.6
[M]- 293.95068 137.6
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

No patent data available for this compound.