CID 11184119

Ethyl 4-(2-chloroacetyl)-3,5-dimethyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C11H14ClNO3
SMILES
CCOC(=O)C1=C(C(=C(N1)C)C(=O)CCl)C
InChI
InChI=1S/C11H14ClNO3/c1-4-16-11(15)10-6(2)9(7(3)13-10)8(14)5-12/h13H,4-5H2,1-3H3
InChIKey
QQCNATJRDMZOCR-UHFFFAOYSA-N
Compound name
ethyl 4-(2-chloroacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.06622 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.073496 151.8
[M+Na]+ 266.055438 161.3
[M-H]- 242.058944 153.3
[M+NH4]+ 261.100043 170.5
[M+K]+ 282.029378 157.5
[M+H-H2O]+ 226.063480 146.9
[M+HCOO]- 288.064421 168.1
[M+CH3COO]- 302.080071 190.1
[M+Na-2H]- 264.040886 151.3
[M]+ 243.06567142 156.3
[M]- 243.06676858 156.3
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.