CID 23423883

3,3-dimethyl-1-nitrobutane

Structural Information

Molecular Formula
C6H13NO2
SMILES
CC(C)(C)CC[N+](=O)[O-]
InChI
InChI=1S/C6H13NO2/c1-6(2,3)4-5-7(8)9/h4-5H2,1-3H3
InChIKey
NHQJMPLFMPCOJO-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1-nitrobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

131.09464 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.101916 127.6
[M+Na]+ 154.083858 134.9
[M-H]- 130.087364 128.5
[M+NH4]+ 149.128463 149.5
[M+K]+ 170.057798 131.4
[M+H-H2O]+ 114.091900 128.7
[M+HCOO]- 176.092841 151.4
[M+CH3COO]- 190.108491 168.0
[M+Na-2H]- 152.069306 136.5
[M]+ 131.09409142 127.5
[M]- 131.09518858 127.5
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

patents stripe