CID 13952658

Methyl 3,3-dimethyl-4-nitrobutanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

175.08446 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.091736 136.5
[M+Na]+ 198.073678 143.3
[M-H]- 174.077184 137.2
[M+NH4]+ 193.118283 156.3
[M+K]+ 214.047618 140.1
[M+H-H2O]+ 158.081720 137.0
[M+HCOO]- 220.082661 159.6
[M+CH3COO]- 234.098311 174.5
[M+Na-2H]- 196.059126 144.0
[M]+ 175.08391142 138.1
[M]- 175.08500858 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

patents stripe