CID 82613238

1521702-51-1

Structural Information

Molecular Formula
C9H8ClNO3
SMILES
C1COCC2=NC(=C(C=C21)C(=O)O)Cl
InChI
InChI=1S/C9H8ClNO3/c10-8-6(9(12)13)3-5-1-2-14-4-7(5)11-8/h3H,1-2,4H2,(H,12,13)
InChIKey
NINIBYOCPHMCDT-UHFFFAOYSA-N
Compound name
2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.01927 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.026546 139.6
[M+Na]+ 236.008488 148.6
[M-H]- 212.011994 142.1
[M+NH4]+ 231.053093 157.0
[M+K]+ 251.982428 146.0
[M+H-H2O]+ 196.016530 134.1
[M+HCOO]- 258.017471 152.8
[M+CH3COO]- 272.033121 181.9
[M+Na-2H]- 233.993936 146.5
[M]+ 213.01872142 140.6
[M]- 213.01981858 140.6
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.