CID 11749

2-nitrobutane

Structural Information

Molecular Formula
C4H9NO2
SMILES
CCC(C)[N+](=O)[O-]
InChI
InChI=1S/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3
InChIKey
SUGZATOHBPXTDV-UHFFFAOYSA-N
Compound name
2-nitrobutane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

685
Patents

103.06333 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.070606 118.8
[M+Na]+ 126.052548 126.1
[M-H]- 102.056054 119.6
[M+NH4]+ 121.097153 141.4
[M+K]+ 142.026488 123.1
[M+H-H2O]+ 86.060590 119.5
[M+HCOO]- 148.061531 143.7
[M+CH3COO]- 162.077181 163.1
[M+Na-2H]- 124.037996 126.4
[M]+ 103.06278142 117.8
[M]- 103.06387858 117.8
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