CID 89300

2-(nitrooxy)propan-1-ol

Structural Information

Molecular Formula
C3H7NO4
SMILES
CC(CO)O[N+](=O)[O-]
InChI
InChI=1S/C3H7NO4/c1-3(2-5)8-4(6)7/h3,5H,2H2,1H3
InChIKey
HGCMMKIIGJXXMW-UHFFFAOYSA-N
Compound name
1-hydroxypropan-2-yl nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

121.037506 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.04478 120.1
[M+Na]+ 144.02672 127.1
[M-H]- 120.03023 119.5
[M+NH4]+ 139.07133 141.0
[M+K]+ 160.00066 124.2
[M+H-H2O]+ 104.03477 120.5
[M+HCOO]- 166.03571 144.2
[M+CH3COO]- 180.05136 161.1
[M+Na-2H]- 142.01217 127.8
[M]+ 121.03696 119.5
[M]- 121.03805 119.5
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