CID 122197527

Chembl3707209

Structural Information

Molecular Formula
C7H14N2O6
SMILES
CCCC(C)(CCO[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C7H14N2O6/c1-3-4-7(2,15-9(12)13)5-6-14-8(10)11/h3-6H2,1-2H3
InChIKey
SNMKANWYFGWYCK-UHFFFAOYSA-N
Compound name
(3-methyl-1-nitrooxyhexan-3-yl) nitrate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

222.08519 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09247 158.2
[M+Na]+ 245.07441 164.2
[M+NH4]+ 240.11901 166.9
[M+K]+ 261.04835 173.8
[M-H]- 221.07791 153.6
[M+Na-2H]- 243.05986 156.8
[M]+ 222.08464 159.9
[M]- 222.08574 159.9
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.