CID 39239

42711-76-2

Structural Information

Molecular Formula
C11H15NO4
SMILES
C1C2CC3(CC1CC(C2)(C3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H15NO4/c13-9(14)10-2-7-1-8(3-10)5-11(4-7,6-10)12(15)16/h7-8H,1-6H2,(H,13,14)
InChIKey
VSRRAGQUKPLYMV-UHFFFAOYSA-N
Compound name
3-nitroadamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

225.10011 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.107386 146.1
[M+Na]+ 248.089328 147.7
[M-H]- 224.092834 140.2
[M+NH4]+ 243.133933 170.9
[M+K]+ 264.063268 141.9
[M+H-H2O]+ 208.097370 145.4
[M+HCOO]- 270.098311 152.7
[M+CH3COO]- 284.113961 187.7
[M+Na-2H]- 246.074776 159.5
[M]+ 225.09956142 144.8
[M]- 225.10065858 144.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe