CID 3737139

Methyl 5-(2-chloropropanoyl)-2,4-dimethyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C11H14ClNO3
SMILES
CC1=C(NC(=C1C(=O)OC)C)C(=O)C(C)Cl
InChI
InChI=1S/C11H14ClNO3/c1-5-8(11(15)16-4)7(3)13-9(5)10(14)6(2)12/h6,13H,1-4H3
InChIKey
DBNMDTVKDWABTM-UHFFFAOYSA-N
Compound name
methyl 5-(2-chloropropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.06622 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.073496 151.2
[M+Na]+ 266.055438 160.5
[M-H]- 242.058944 152.9
[M+NH4]+ 261.100043 169.8
[M+K]+ 282.029378 157.1
[M+H-H2O]+ 226.063480 146.5
[M+HCOO]- 288.064421 166.6
[M+CH3COO]- 302.080071 191.1
[M+Na-2H]- 264.040886 149.6
[M]+ 243.06567142 155.2
[M]- 243.06676858 155.2
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.