CID 12302

1-nitrobutane

Structural Information

Molecular Formula
C4H9NO2
SMILES
CCCC[N+](=O)[O-]
InChI
InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3
InChIKey
NALZTFARIYUCBY-UHFFFAOYSA-N
Compound name
1-nitrobutane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

3827
Patents

103.06333 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.07061 119.1
[M+Na]+ 126.05255 126.5
[M-H]- 102.05605 119.8
[M+NH4]+ 121.09715 141.7
[M+K]+ 142.02649 123.1
[M+H-H2O]+ 86.060590 119.6
[M+HCOO]- 148.06153 144.9
[M+CH3COO]- 162.07718 162.5
[M+Na-2H]- 124.03800 127.8
[M]+ 103.06278 118.7
[M]- 103.06388 118.7
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