CID 307093

81395-54-2

Structural Information

Molecular Formula
C18H12N2O5
SMILES
C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=C(C(=CC=C3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C18H12N2O5/c21-17(13-8-4-10-15(20(24)25)16(13)18(22)23)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,19,21)(H,22,23)
InChIKey
DNNHWRZBVXBAIU-UHFFFAOYSA-N
Compound name
2-(naphthalen-1-ylcarbamoyl)-6-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

336.07462 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08190 172.1
[M+Na]+ 359.06384 176.9
[M-H]- 335.06734 178.3
[M+NH4]+ 354.10844 183.8
[M+K]+ 375.03778 169.2
[M+H-H2O]+ 319.07188 168.0
[M+HCOO]- 381.07282 193.9
[M+CH3COO]- 395.08847 204.5
[M+Na-2H]- 357.04929 178.4
[M]+ 336.07407 170.0
[M]- 336.07517 170.0
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

patents stripe