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]+ 244.07350 151.2
[M+Na]+ 266.05544 160.5
[M-H]- 242.05894 152.9
[M+NH4]+ 261.10004 169.8
[M+K]+ 282.02938 157.1
[M+H-H2O]+ 226.06348 146.5
[M+HCOO]- 288.06442 166.6
[M+CH3COO]- 302.08007 191.1
[M+Na-2H]- 264.04089 149.6
[M]+ 243.06567 155.2
[M]- 243.06677 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.