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]+ 343.12886 177.8
[M+Na]+ 365.11080 182.0
[M-H]- 341.11430 184.3
[M+NH4]+ 360.15540 189.3
[M+K]+ 381.08474 175.9
[M+H-H2O]+ 325.11884 173.7
[M+HCOO]- 387.11978 200.7
[M+CH3COO]- 401.13543 210.4
[M+Na-2H]- 363.09625 179.9
[M]+ 342.12103 178.3
[M]- 342.12213 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.