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]+ 244.07350 151.8
[M+Na]+ 266.05544 161.3
[M-H]- 242.05894 153.3
[M+NH4]+ 261.10004 170.5
[M+K]+ 282.02938 157.5
[M+H-H2O]+ 226.06348 146.9
[M+HCOO]- 288.06442 168.1
[M+CH3COO]- 302.08007 190.1
[M+Na-2H]- 264.04089 151.3
[M]+ 243.06567 156.3
[M]- 243.06677 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.