CID 15575

Isopropyl nitrate

Structural Information

Molecular Formula
C3H7NO3
SMILES
CC(C)O[N+](=O)[O-]
InChI
InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3
InChIKey
GAPFWGOSHOCNBM-UHFFFAOYSA-N
Compound name
propan-2-yl nitrate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

1463
Patents

105.042595 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 106.04987 117.0
[M+Na]+ 128.03181 124.6
[M-H]- 104.03532 117.9
[M+NH4]+ 123.07642 139.4
[M+K]+ 144.00575 122.3
[M+H-H2O]+ 88.039855 117.6
[M+HCOO]- 150.04080 142.4
[M+CH3COO]- 164.05645 162.0
[M+Na-2H]- 126.01726 125.1
[M]+ 105.04205 116.9
[M]- 105.04314 116.9
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