CID 6155227

(e)-4-(3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl)benzoic acid

Structural Information

Molecular Formula
C16H11NO5
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H11NO5/c18-15(12-6-8-14(9-7-12)17(21)22)10-3-11-1-4-13(5-2-11)16(19)20/h1-10H,(H,19,20)/b10-3+
InChIKey
YKIGMBQDQYYDAH-XCVCLJGOSA-N
Compound name
4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

297.06372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07100 165.1
[M+Na]+ 320.05294 170.5
[M-H]- 296.05644 170.4
[M+NH4]+ 315.09754 178.0
[M+K]+ 336.02688 162.7
[M+H-H2O]+ 280.06098 161.9
[M+HCOO]- 342.06192 187.4
[M+CH3COO]- 356.07757 193.3
[M+Na-2H]- 318.03839 169.0
[M]+ 297.06317 163.3
[M]- 297.06427 163.3
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

patents stripe