CID 510811

Schembl7924311

Structural Information

Molecular Formula

C₁₅H₁₂ClNO₄

SMILES

C1=CC=C(C(=C1)CN2C=CC=C2C(=O)CC(=O)C(=O)O)Cl

InChI

InChI=1S/C15H12ClNO4/c16-11-5-2-1-4-10(11)9-17-7-3-6-12(17)13(18)8-14(19)15(20)21/h1-7H,8-9H2,(H,20,21)

InChIKey

WQRKNQYOZLJEPQ-UHFFFAOYSA-N

Compound name

4-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 305.04547 Da
Monoisotopic Mass: 2.5
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]+	306.052746	165.6
[M+Na]+	328.034688	173.5
[M-H]-	304.038194	170.1
[M+NH4]+	323.079293	180.7
[M+K]+	344.008628	168.8
[M+H-H2O]+	288.042730	158.9
[M+HCOO]-	350.043671	181.5
[M+CH3COO]-	364.059321	199.4
[M+Na-2H]-	326.020136	165.0
[M]+	305.04492142	169.2
[M]-	305.04601858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe