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

16
Patents

221.0688 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07608 144.8
[M+Na]+ 244.05802 149.0
[M-H]- 220.06152 149.9
[M+NH4]+ 239.10262 156.4
[M+K]+ 260.03196 146.6
[M+H-H2O]+ 204.06606 138.0
[M+HCOO]- 266.06700 165.8
[M+CH3COO]- 280.08265 182.1
[M+Na-2H]- 242.04347 151.0
[M]+ 221.06825 150.1
[M]- 221.06935 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