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]+ 246.063996 151.6
[M+Na]+ 268.045938 160.5
[M-H]- 244.049444 153.0
[M+NH4]+ 263.090543 168.9
[M+K]+ 284.019878 157.9
[M+H-H2O]+ 228.053980 144.8
[M+HCOO]- 290.054921 169.7
[M+CH3COO]- 304.070571 192.5
[M+Na-2H]- 266.031386 153.6
[M]+ 245.05617142 156.4
[M]- 245.05726858 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.