CID 12333

3-nitropentane

Structural Information

Molecular Formula
C5H11NO2
SMILES
CCC(CC)[N+](=O)[O-]
InChI
InChI=1S/C5H11NO2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3
InChIKey
RXPKOTQRDGEKFY-UHFFFAOYSA-N
Compound name
3-nitropentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

103
Patents

117.07898 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.08626 122.4
[M+Na]+ 140.06820 133.5
[M+NH4]+ 135.11280 130.7
[M+K]+ 156.04214 131.1
[M-H]- 116.07170 123.4
[M+Na-2H]- 138.05365 126.3
[M]+ 117.07843 124.0
[M]- 117.07953 124.0
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