CID 5278564

Chembl95902

Structural Information

Molecular Formula
C15H12N2O5
SMILES
CN1C=C(C=C1/C=C/C(=O)O)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H12N2O5/c1-16-9-11(8-13(16)6-7-14(18)19)15(20)10-2-4-12(5-3-10)17(21)22/h2-9H,1H3,(H,18,19)/b7-6+
InChIKey
OETJPGNVUJBHAG-VOTSOKGWSA-N
Compound name
(E)-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.07462 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08190 166.3
[M+Na]+ 323.06384 172.8
[M-H]- 299.06734 171.0
[M+NH4]+ 318.10844 179.9
[M+K]+ 339.03778 165.2
[M+H-H2O]+ 283.07188 163.3
[M+HCOO]- 345.07282 188.4
[M+CH3COO]- 359.08847 193.9
[M+Na-2H]- 321.04929 168.4
[M]+ 300.07407 165.6
[M]- 300.07517 165.6
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.