CID 727631

Methyl 4-[3-(2-chloroacetyl)-2,5-dimethyl-1h-pyrrol-1-yl]benzoate

Structural Information

Molecular Formula
C16H16ClNO3
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CCl
InChI
InChI=1S/C16H16ClNO3/c1-10-8-14(15(19)9-17)11(2)18(10)13-6-4-12(5-7-13)16(20)21-3/h4-8H,9H2,1-3H3
InChIKey
LDMHYAVGVRJERG-UHFFFAOYSA-N
Compound name
methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

305.08188 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08916 167.7
[M+Na]+ 328.07110 177.7
[M-H]- 304.07460 173.9
[M+NH4]+ 323.11570 184.5
[M+K]+ 344.04504 173.1
[M+H-H2O]+ 288.07914 161.0
[M+HCOO]- 350.08008 185.3
[M+CH3COO]- 364.09573 204.4
[M+Na-2H]- 326.05655 166.7
[M]+ 305.08133 174.1
[M]- 305.08243 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.