CID 10906

Tert-butyl nitrite

Structural Information

Molecular Formula
C4H9NO2
SMILES
CC(C)(C)ON=O
InChI
InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
InChIKey
IOGXOCVLYRDXLW-UHFFFAOYSA-N
Compound name
tert-butyl nitrite
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

22
References

29730
Patents

103.06333 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.070606 117.3
[M+Na]+ 126.052548 125.7
[M-H]- 102.056054 119.7
[M+NH4]+ 121.097153 141.2
[M+K]+ 142.026488 127.7
[M+H-H2O]+ 86.060590 113.2
[M+HCOO]- 148.061531 143.5
[M+CH3COO]- 162.077181 171.2
[M+Na-2H]- 124.037996 126.9
[M]+ 103.06278142 120.6
[M]- 103.06387858 120.6
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