CID 10996

Butyl nitrite

Structural Information

Molecular Formula
C4H9NO2
SMILES
CCCCON=O
InChI
InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3
InChIKey
JQJPBYFTQAANLE-UHFFFAOYSA-N
Compound name
butyl nitrite
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

51
References

10717
Patents

103.06333 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.07061 117.1
[M+Na]+ 126.05255 124.9
[M-H]- 102.05605 119.1
[M+NH4]+ 121.09715 140.7
[M+K]+ 142.02649 126.5
[M+H-H2O]+ 86.060590 112.2
[M+HCOO]- 148.06153 144.7
[M+CH3COO]- 162.07718 171.7
[M+Na-2H]- 124.03800 126.1
[M]+ 103.06278 120.9
[M]- 103.06388 120.9
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