CID 50944327

Methyl 5-amino-4-chloro-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C5H6ClN3O2
SMILES
COC(=O)C1=C(C(=NN1)N)Cl
InChI
InChI=1S/C5H6ClN3O2/c1-11-5(10)3-2(6)4(7)9-8-3/h1H3,(H3,7,8,9)
InChIKey
IMRRCYCWOKFZGG-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-chloro-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

175.01485 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.02213 132.6
[M+Na]+ 198.00407 142.8
[M-H]- 174.00757 132.5
[M+NH4]+ 193.04867 151.8
[M+K]+ 213.97801 139.5
[M+H-H2O]+ 158.01211 126.7
[M+HCOO]- 220.01305 150.4
[M+CH3COO]- 234.02870 175.9
[M+Na-2H]- 195.98952 136.1
[M]+ 175.01430 132.9
[M]- 175.01540 132.9
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