CID 22695601

Ethyl 5-(2-chloroacetamido)-1-methyl-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C9H12ClN3O3
SMILES
CCOC(=O)C1=C(N(N=C1)C)NC(=O)CCl
InChI
InChI=1S/C9H12ClN3O3/c1-3-16-9(15)6-5-11-13(2)8(6)12-7(14)4-10/h5H,3-4H2,1-2H3,(H,12,14)
InChIKey
FRPNFJSPPQTIEO-UHFFFAOYSA-N
Compound name
ethyl 5-[(2-chloroacetyl)amino]-1-methylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.05672 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.06400 151.6
[M+Na]+ 268.04594 160.5
[M-H]- 244.04944 153.0
[M+NH4]+ 263.09054 168.9
[M+K]+ 284.01988 157.9
[M+H-H2O]+ 228.05398 144.8
[M+HCOO]- 290.05492 169.7
[M+CH3COO]- 304.07057 192.5
[M+Na-2H]- 266.03139 153.6
[M]+ 245.05617 156.4
[M]- 245.05727 156.4
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.