CID 7131624

Methyl 4-(2-chloroacetyl)-2,5-dimethyl-1-(propan-2-yl)-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C13H18ClNO3
SMILES
CC1=C(C(=C(N1C(C)C)C)C(=O)OC)C(=O)CCl
InChI
InChI=1S/C13H18ClNO3/c1-7(2)15-8(3)11(10(16)6-14)12(9(15)4)13(17)18-5/h7H,6H2,1-5H3
InChIKey
JTGWBCIOCWVQJO-UHFFFAOYSA-N
Compound name
methyl 4-(2-chloroacetyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.09753 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.10481 158.5
[M+Na]+ 294.08675 168.3
[M-H]- 270.09025 161.6
[M+NH4]+ 289.13135 177.1
[M+K]+ 310.06069 165.4
[M+H-H2O]+ 254.09479 153.6
[M+HCOO]- 316.09573 174.7
[M+CH3COO]- 330.11138 200.8
[M+Na-2H]- 292.07220 155.9
[M]+ 271.09698 165.5
[M]- 271.09808 165.5
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.