CID 146050060

2413896-20-3

Structural Information

Molecular Formula
C7H13NO4
SMILES
CC(C)(CC[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C7H13NO4/c1-7(2,6(9)12-3)4-5-8(10)11/h4-5H2,1-3H3
InChIKey
ILCKRJWYDVZISB-UHFFFAOYSA-N
Compound name
methyl 2,2-dimethyl-4-nitrobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.08446 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.09174 136.5
[M+Na]+ 198.07368 143.3
[M-H]- 174.07718 137.2
[M+NH4]+ 193.11828 156.3
[M+K]+ 214.04762 140.1
[M+H-H2O]+ 158.08172 137.0
[M+HCOO]- 220.08266 159.6
[M+CH3COO]- 234.09831 174.5
[M+Na-2H]- 196.05913 144.0
[M]+ 175.08391 138.1
[M]- 175.08501 138.1
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.