CID 7131624

877963-98-9

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.104806	158.5
[M+Na]+	294.086748	168.3
[M-H]-	270.090254	161.6
[M+NH4]+	289.131353	177.1
[M+K]+	310.060688	165.4
[M+H-H2O]+	254.094790	153.6
[M+HCOO]-	316.095731	174.7
[M+CH3COO]-	330.111381	200.8
[M+Na-2H]-	292.072196	155.9
[M]+	271.09698142	165.5
[M]-	271.09807858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.