CID 11321641

Ethyl 3-(chloromethyl)-5-methyl-1h-pyrazole-4-carboxylate hydrochloride

Structural Information

Molecular Formula
C8H11ClN2O2
SMILES
CCOC(=O)C1=C(NN=C1CCl)C
InChI
InChI=1S/C8H11ClN2O2/c1-3-13-8(12)7-5(2)10-11-6(7)4-9/h3-4H2,1-2H3,(H,10,11)
InChIKey
ILCIVHBRUOGAEC-UHFFFAOYSA-N
Compound name
ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

202.0509 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.05818 141.4
[M+Na]+ 225.04012 151.3
[M-H]- 201.04362 141.3
[M+NH4]+ 220.08472 160.2
[M+K]+ 241.01406 147.7
[M+H-H2O]+ 185.04816 135.4
[M+HCOO]- 247.04910 157.9
[M+CH3COO]- 261.06475 180.6
[M+Na-2H]- 223.02557 144.1
[M]+ 202.05035 144.7
[M]- 202.05145 144.7
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