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

29752
Patents

103.06333 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.07061 117.3
[M+Na]+ 126.05255 125.7
[M-H]- 102.05605 119.7
[M+NH4]+ 121.09715 141.2
[M+K]+ 142.02649 127.7
[M+H-H2O]+ 86.060590 113.2
[M+HCOO]- 148.06153 143.5
[M+CH3COO]- 162.07718 171.2
[M+Na-2H]- 124.03800 126.9
[M]+ 103.06278 120.6
[M]- 103.06388 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