CID 11864

2-nitro-1-butanol

Structural Information

Molecular Formula
C4H9NO3
SMILES
CCC(CO)[N+](=O)[O-]
InChI
InChI=1S/C4H9NO3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3
InChIKey
MHIHRIPETCJEMQ-UHFFFAOYSA-N
Compound name
2-nitrobutan-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

551
Patents

119.05824 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.065516 122.1
[M+Na]+ 142.047458 128.9
[M-H]- 118.050964 121.4
[M+NH4]+ 137.092063 143.2
[M+K]+ 158.021398 125.3
[M+H-H2O]+ 102.055500 122.7
[M+HCOO]- 164.056441 145.7
[M+CH3COO]- 178.072091 162.1
[M+Na-2H]- 140.032906 129.2
[M]+ 119.05769142 120.5
[M]- 119.05878858 120.5
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