CID 247995

Methyl 4-methyl-4-nitropentanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

211
Patents

175.08446 Da
Monoisotopic Mass

0.8
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

literature stripe

Patent stripe

patents stripe