CID 370365

Nsc643428

Structural Information

Molecular Formula
C14H13NO4
SMILES
C1C2C=CC1C(C2C3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H13NO4/c16-14(17)9-3-1-8(2-4-9)12-10-5-6-11(7-10)13(12)15(18)19/h1-6,10-13H,7H2,(H,16,17)
InChIKey
DLPJQIWPJSUYRD-UHFFFAOYSA-N
Compound name
4-(3-nitro-2-bicyclo[2.2.1]hept-5-enyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.08447 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09175 157.7
[M+Na]+ 282.07369 163.7
[M-H]- 258.07719 163.0
[M+NH4]+ 277.11829 177.8
[M+K]+ 298.04763 156.6
[M+H-H2O]+ 242.08173 157.2
[M+HCOO]- 304.08267 179.2
[M+CH3COO]- 318.09832 187.8
[M+Na-2H]- 280.05914 160.9
[M]+ 259.08392 155.7
[M]- 259.08502 155.7
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.