CID 165764711

Methyl 3-(4-acetyl-2-(2-chloroacetyl)-5-methyl-1h-pyrrol-3-yl)propanoate

Structural Information

Molecular Formula
C13H16ClNO4
SMILES
CC1=C(C(=C(N1)C(=O)CCl)CCC(=O)OC)C(=O)C
InChI
InChI=1S/C13H16ClNO4/c1-7-12(8(2)16)9(4-5-11(18)19-3)13(15-7)10(17)6-14/h15H,4-6H2,1-3H3
InChIKey
ZENPSJHZDUGLDC-UHFFFAOYSA-N
Compound name
methyl 3-[4-acetyl-2-(2-chloroacetyl)-5-methyl-1H-pyrrol-3-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.07678 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08406 161.8
[M+Na]+ 308.06600 170.3
[M-H]- 284.06950 163.1
[M+NH4]+ 303.11060 178.6
[M+K]+ 324.03994 166.5
[M+H-H2O]+ 268.07404 156.6
[M+HCOO]- 330.07498 176.9
[M+CH3COO]- 344.09063 198.2
[M+Na-2H]- 306.05145 159.3
[M]+ 285.07623 167.3
[M]- 285.07733 167.3
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.