CID 18622021

180080-87-9

Structural Information

Molecular Formula
C11H11NO4
SMILES
C1CC(C1)(C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H11NO4/c13-10(14)11(5-2-6-11)8-3-1-4-9(7-8)12(15)16/h1,3-4,7H,2,5-6H2,(H,13,14)
InChIKey
QBUXPHKPYHXRST-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

221.0688 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.076076 144.8
[M+Na]+ 244.058018 149.0
[M-H]- 220.061524 149.9
[M+NH4]+ 239.102623 156.4
[M+K]+ 260.031958 146.6
[M+H-H2O]+ 204.066060 138.0
[M+HCOO]- 266.067001 165.8
[M+CH3COO]- 280.082651 182.1
[M+Na-2H]- 242.043466 151.0
[M]+ 221.06825142 150.1
[M]- 221.06934858 150.1
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