CID 165764711

2758005-13-7

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 163.0
[M+Na]+ 308.06600 172.4
[M+NH4]+ 303.11060 167.8
[M+K]+ 324.03994 170.3
[M-H]- 284.06950 160.6
[M+Na-2H]- 306.05145 164.0
[M]+ 285.07623 163.5
[M]- 285.07733 163.5
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.