CID 50987999

Ethyl 5-(chloromethyl)-2-methyl-7-oxo-4h,7h-pyrazolo[1,5-a]pyrimidine-3-carboxylate

Structural Information

Molecular Formula
C11H12ClN3O3
SMILES
CCOC(=O)C1=C(NN2C1=NC(=CC2=O)CCl)C
InChI
InChI=1S/C11H12ClN3O3/c1-3-18-11(17)9-6(2)14-15-8(16)4-7(5-12)13-10(9)15/h4,14H,3,5H2,1-2H3
InChIKey
ORNBXBNZEBRNEG-UHFFFAOYSA-N
Compound name
ethyl 5-(chloromethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

269.05673 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06401 155.5
[M+Na]+ 292.04595 168.4
[M-H]- 268.04945 156.0
[M+NH4]+ 287.09055 171.8
[M+K]+ 308.01989 163.2
[M+H-H2O]+ 252.05399 148.7
[M+HCOO]- 314.05493 171.3
[M+CH3COO]- 328.07058 193.4
[M+Na-2H]- 290.03140 159.2
[M]+ 269.05618 162.3
[M]- 269.05728 162.3
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