CID 459006

O-(4-diethylamino-3-nitrobenzoyl)-benzoic acid

Structural Information

Molecular Formula
C18H18N2O5
SMILES
CCN(CC)C1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H18N2O5/c1-3-19(4-2)15-10-9-12(11-16(15)20(24)25)17(21)13-7-5-6-8-14(13)18(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
InChIKey
FPJMYDIIXYIVMS-UHFFFAOYSA-N
Compound name
2-[4-(diethylamino)-3-nitrobenzoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.12158 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.128856 177.8
[M+Na]+ 365.110798 182.0
[M-H]- 341.114304 184.3
[M+NH4]+ 360.155403 189.3
[M+K]+ 381.084738 175.9
[M+H-H2O]+ 325.118840 173.7
[M+HCOO]- 387.119781 200.7
[M+CH3COO]- 401.135431 210.4
[M+Na-2H]- 363.096246 179.9
[M]+ 342.12103142 178.3
[M]- 342.12212858 178.3
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

No patent data available for this compound.