CID 10011893

3-nitrooxypropanol

Structural Information

Molecular Formula
C3H7NO4
SMILES
C(CO)CO[N+](=O)[O-]
InChI
InChI=1S/C3H7NO4/c5-2-1-3-8-4(6)7/h5H,1-3H2
InChIKey
PTMLFFXFTRSBJW-UHFFFAOYSA-N
Compound name
3-hydroxypropyl nitrate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

51
References

582
Patents

121.037506 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.044782 120.2
[M+Na]+ 144.026724 127.4
[M-H]- 120.030230 119.5
[M+NH4]+ 139.071329 141.1
[M+K]+ 160.000664 124.0
[M+H-H2O]+ 104.034766 120.5
[M+HCOO]- 166.035707 145.3
[M+CH3COO]- 180.051357 160.4
[M+Na-2H]- 142.012172 129.1
[M]+ 121.03695742 120.2
[M]- 121.03805458 120.2
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