CID 10958

Isobutyl nitrite

Structural Information

Molecular Formula
C4H9NO2
SMILES
CC(C)CON=O
InChI
InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3
InChIKey
APNSGVMLAYLYCT-UHFFFAOYSA-N
Compound name
2-methylpropyl nitrite
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

88
References

2698
Patents

103.06333 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.070606 117.7
[M+Na]+ 126.052548 125.3
[M-H]- 102.056054 119.8
[M+NH4]+ 121.097153 141.3
[M+K]+ 142.026488 127.4
[M+H-H2O]+ 86.060590 112.9
[M+HCOO]- 148.061531 144.4
[M+CH3COO]- 162.077181 172.5
[M+Na-2H]- 124.037996 125.4
[M]+ 103.06278142 120.9
[M]- 103.06387858 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