CID 7147513

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

Structural Information

Molecular Formula
C5H5ClN2O2
SMILES
COC(=O)C1=C(C=NN1)Cl
InChI
InChI=1S/C5H5ClN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
InChIKey
AQUQWWCPNUDMIX-UHFFFAOYSA-N
Compound name
methyl 4-chloro-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

160.00395 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.01123 127.9
[M+Na]+ 182.99317 138.1
[M-H]- 158.99667 127.9
[M+NH4]+ 178.03777 148.1
[M+K]+ 198.96711 135.3
[M+H-H2O]+ 143.00121 122.1
[M+HCOO]- 205.00215 145.3
[M+CH3COO]- 219.01780 170.4
[M+Na-2H]- 180.97862 132.8
[M]+ 160.00340 129.6
[M]- 160.00450 129.6
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