CID 54577408

Dtxsid001035862

Structural Information

Molecular Formula
C11H12ClN3O4
SMILES
COC(=O)C1(CC(=NN1C2=C(C=CC=N2)Cl)CO)O
InChI
InChI=1S/C11H12ClN3O4/c1-19-10(17)11(18)5-7(6-16)14-15(11)9-8(12)3-2-4-13-9/h2-4,16,18H,5-6H2,1H3
InChIKey
BDGQITLQPABXNZ-UHFFFAOYSA-N
Compound name
methyl 2-(3-chloropyridin-2-yl)-3-hydroxy-5-(hydroxymethyl)-4H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

285.05164 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.05892 159.2
[M+Na]+ 308.04086 170.8
[M+NH4]+ 303.08546 165.7
[M+K]+ 324.01480 166.8
[M-H]- 284.04436 158.4
[M+Na-2H]- 306.02631 165.1
[M]+ 285.05109 160.7
[M]- 285.05219 160.7
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