CID 3073045

145510-85-6

Structural Information

Molecular Formula
C18H14BrNO4
SMILES
C1=CC=C(C=C1)N2C(C(=C(C2=O)O)CC(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H14BrNO4/c19-12-8-6-11(7-9-12)16-14(10-15(21)22)17(23)18(24)20(16)13-4-2-1-3-5-13/h1-9,16,23H,10H2,(H,21,22)
InChIKey
IKQFQTHASNTFMG-UHFFFAOYSA-N
Compound name
2-[2-(4-bromophenyl)-4-hydroxy-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

387.01062 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.01790 181.4
[M+Na]+ 409.99984 192.0
[M-H]- 386.00334 190.3
[M+NH4]+ 405.04444 195.8
[M+K]+ 425.97378 179.5
[M+H-H2O]+ 370.00788 179.7
[M+HCOO]- 432.00882 198.4
[M+CH3COO]- 446.02447 210.0
[M+Na-2H]- 407.98529 181.5
[M]+ 387.01007 199.6
[M]- 387.01117 199.6
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.