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

2
Patents

305.04547 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05275 165.6
[M+Na]+ 328.03469 173.5
[M-H]- 304.03819 170.1
[M+NH4]+ 323.07929 180.7
[M+K]+ 344.00863 168.8
[M+H-H2O]+ 288.04273 158.9
[M+HCOO]- 350.04367 181.5
[M+CH3COO]- 364.05932 199.4
[M+Na-2H]- 326.02014 165.0
[M]+ 305.04492 169.2
[M]- 305.04602 169.2
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

patents stripe