CID 22477670

1h,4h,6h,7h-pyrano[4,3-c]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C7H8N2O3
SMILES
C1COCC2=C1NN=C2C(=O)O
InChI
InChI=1S/C7H8N2O3/c10-7(11)6-4-3-12-2-1-5(4)8-9-6/h1-3H2,(H,8,9)(H,10,11)
InChIKey
YICMXCDJSOOXSM-UHFFFAOYSA-N
Compound name
1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

70
Patents

168.0535 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.060776 132.3
[M+Na]+ 191.042718 139.9
[M-H]- 167.046224 132.0
[M+NH4]+ 186.087323 150.0
[M+K]+ 207.016658 138.6
[M+H-H2O]+ 151.050760 126.1
[M+HCOO]- 213.051701 148.6
[M+CH3COO]- 227.067351 171.0
[M+Na-2H]- 189.028166 138.1
[M]+ 168.05295142 129.5
[M]- 168.05404858 129.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe