CID 10036949

3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C12H11NO4
SMILES
C1C2(CC1(C2)C(=O)O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H11NO4/c14-10(15)12-5-11(6-12,7-12)8-1-3-9(4-2-8)13(16)17/h1-4H,5-7H2,(H,14,15)
InChIKey
SUUIDKBFVRORLW-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

233.0688 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.076076 162.4
[M+Na]+ 256.058018 164.0
[M-H]- 232.061524 166.2
[M+NH4]+ 251.102623 164.9
[M+K]+ 272.031958 167.1
[M+H-H2O]+ 216.066060 149.8
[M+HCOO]- 278.067001 174.5
[M+CH3COO]- 292.082651 210.0
[M+Na-2H]- 254.043466 168.6
[M]+ 233.06825142 184.9
[M]- 233.06934858 184.9
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