CID 11240463

4-nitrobutan-1-ol

Structural Information

Molecular Formula
C4H9NO3
SMILES
C(CCO)C[N+](=O)[O-]
InChI
InChI=1S/C4H9NO3/c6-4-2-1-3-5(7)8/h6H,1-4H2
InChIKey
XSOWARLVOQBBOO-UHFFFAOYSA-N
Compound name
4-nitrobutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

119.05824 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.065516 122.3
[M+Na]+ 142.047458 129.2
[M-H]- 118.050964 121.5
[M+NH4]+ 137.092063 143.4
[M+K]+ 158.021398 125.2
[M+H-H2O]+ 102.055500 122.7
[M+HCOO]- 164.056441 146.8
[M+CH3COO]- 178.072091 161.5
[M+Na-2H]- 140.032906 130.6
[M]+ 119.05769142 121.3
[M]- 119.05878858 121.3
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