CID 6479511

Chembl301183

Structural Information

Molecular Formula
C17H14N2O6
SMILES
C1=CN(C(=C1)/C=C/C(=O)CC(=O)C(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H14N2O6/c20-15(10-16(21)17(22)23)8-7-13-2-1-9-18(13)11-12-3-5-14(6-4-12)19(24)25/h1-9H,10-11H2,(H,22,23)/b8-7+
InChIKey
UENLGQCTAOVPBW-BQYQJAHWSA-N
Compound name
(E)-6-[1-[(4-nitrophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

342.08517 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.09245 177.4
[M+Na]+ 365.07439 181.7
[M-H]- 341.07789 181.5
[M+NH4]+ 360.11899 188.6
[M+K]+ 381.04833 174.4
[M+H-H2O]+ 325.08243 173.8
[M+HCOO]- 387.08337 198.2
[M+CH3COO]- 401.09902 200.7
[M+Na-2H]- 363.05984 178.3
[M]+ 342.08462 176.9
[M]- 342.08572 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.