CID 82601243

1533231-78-5

Structural Information

Molecular Formula
C8H10N2O3
SMILES
CN1C2=C(COCC2)C(=N1)C(=O)O
InChI
InChI=1S/C8H10N2O3/c1-10-6-2-3-13-4-5(6)7(9-10)8(11)12/h2-4H2,1H3,(H,11,12)
InChIKey
YYVSBSPRSDGNTI-UHFFFAOYSA-N
Compound name
1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

182.06914 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.076416 136.4
[M+Na]+ 205.058358 144.9
[M-H]- 181.061864 137.7
[M+NH4]+ 200.102963 154.6
[M+K]+ 221.032298 144.3
[M+H-H2O]+ 165.066400 130.0
[M+HCOO]- 227.067341 153.8
[M+CH3COO]- 241.082991 177.7
[M+Na-2H]- 203.043806 141.4
[M]+ 182.06859142 136.2
[M]- 182.06968858 136.2
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