CID 6366450

3,5,5-trimethylhexyl nitrite

Structural Information

Molecular Formula
C9H19NO2
SMILES
CC(CCON=O)CC(C)(C)C
InChI
InChI=1S/C9H19NO2/c1-8(5-6-12-10-11)7-9(2,3)4/h8H,5-7H2,1-4H3
InChIKey
NXTWZLMLGHRVHV-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl nitrite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.14159 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.148866 140.9
[M+Na]+ 196.130808 147.1
[M-H]- 172.134314 142.5
[M+NH4]+ 191.175413 162.0
[M+K]+ 212.104748 148.2
[M+H-H2O]+ 156.138850 135.9
[M+HCOO]- 218.139791 164.5
[M+CH3COO]- 232.155441 187.3
[M+Na-2H]- 194.116256 146.6
[M]+ 173.14104142 145.5
[M]- 173.14213858 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.