CID 12307

Propyl nitrate

Structural Information

Molecular Formula
C3H7NO3
SMILES
CCCO[N+](=O)[O-]
InChI
InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3
InChIKey
JNTOKFNBDFMTIV-UHFFFAOYSA-N
Compound name
propyl nitrate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

8
References

1295
Patents

105.042595 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 106.049871 117.2
[M+Na]+ 128.031813 125.0
[M-H]- 104.035319 118.1
[M+NH4]+ 123.076418 139.7
[M+K]+ 144.005753 122.3
[M+H-H2O]+ 88.039855 117.7
[M+HCOO]- 150.040796 143.6
[M+CH3COO]- 164.056446 161.3
[M+Na-2H]- 126.017261 126.6
[M]+ 105.04204642 117.8
[M]- 105.04314358 117.8
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