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

22
Patents

131.09464 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.10192 127.6
[M+Na]+ 154.08386 134.9
[M-H]- 130.08736 128.5
[M+NH4]+ 149.12846 149.5
[M+K]+ 170.05780 131.4
[M+H-H2O]+ 114.09190 128.7
[M+HCOO]- 176.09284 151.4
[M+CH3COO]- 190.10849 168.0
[M+Na-2H]- 152.06931 136.5
[M]+ 131.09409 127.5
[M]- 131.09519 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