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

0
Patents

233.0688 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 162.4
[M+Na]+ 256.05802 164.0
[M-H]- 232.06152 166.2
[M+NH4]+ 251.10262 164.9
[M+K]+ 272.03196 167.1
[M+H-H2O]+ 216.06606 149.8
[M+HCOO]- 278.06700 174.5
[M+CH3COO]- 292.08265 210.0
[M+Na-2H]- 254.04347 168.6
[M]+ 233.06825 184.9
[M]- 233.06935 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

No patent data available for this compound.