CID 13553

Neopentyl nitrate

Structural Information

Molecular Formula
C5H11NO3
SMILES
CC(C)(C)CO[N+](=O)[O-]
InChI
InChI=1S/C5H11NO3/c1-5(2,3)4-9-6(7)8/h4H2,1-3H3
InChIKey
YJGBGWFCCCQXIM-UHFFFAOYSA-N
Compound name
2,2-dimethylpropyl nitrate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

32
Patents

133.0739 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.08118 124.5
[M+Na]+ 156.06312 135.2
[M+NH4]+ 151.10772 132.1
[M+K]+ 172.03706 133.8
[M-H]- 132.06662 124.5
[M+Na-2H]- 154.04857 128.2
[M]+ 133.07335 125.8
[M]- 133.07445 125.8
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