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

16
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 157.4
[M+Na]+ 308.04086 167.3
[M-H]- 284.04436 158.4
[M+NH4]+ 303.08546 172.5
[M+K]+ 324.01480 163.3
[M+H-H2O]+ 268.04890 150.4
[M+HCOO]- 330.04984 170.6
[M+CH3COO]- 344.06549 191.0
[M+Na-2H]- 306.02631 160.4
[M]+ 285.05109 160.3
[M]- 285.05219 160.3
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