CID 10011944

4-(nitrooxy)butan-1-ol

Structural Information

Molecular Formula
C4H9NO4
SMILES
C(CCO[N+](=O)[O-])CO
InChI
InChI=1S/C4H9NO4/c6-3-1-2-4-9-5(7)8/h6H,1-4H2
InChIKey
FBOGSWRRYABFKU-UHFFFAOYSA-N
Compound name
4-hydroxybutyl nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

297
Patents

135.05316 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.060436 125.0
[M+Na]+ 158.042378 131.8
[M-H]- 134.045884 124.1
[M+NH4]+ 153.086983 145.4
[M+K]+ 174.016318 128.2
[M+H-H2O]+ 118.050420 125.2
[M+HCOO]- 180.051361 149.8
[M+CH3COO]- 194.067011 163.5
[M+Na-2H]- 156.027826 133.4
[M]+ 135.05261142 125.4
[M]- 135.05370858 125.4
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