CID 39795

50795-82-9

Structural Information

Molecular Formula

C₁₁H₁₅NO₅

SMILES

C1C2CC3(CC1CC(C2)(C3)O[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C11H15NO5/c13-9(14)10-2-7-1-8(3-10)5-11(4-7,6-10)17-12(15)16/h7-8H,1-6H2,(H,13,14)

InChIKey

MMKIPPCYRFXALZ-UHFFFAOYSA-N

Compound name

3-nitrooxyadamantane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 241.09502 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	242.10230	148.4
[M+Na]+	264.08424	149.8
[M-H]-	240.08774	142.3
[M+NH4]+	259.12884	172.4
[M+K]+	280.05818	144.6
[M+H-H2O]+	224.09228	147.6
[M+HCOO]-	286.09322	155.0
[M+CH3COO]-	300.10887	189.8
[M+Na-2H]-	262.06969	162.3
[M]+	241.09447	148.5
[M]-	241.09557	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe