CID 31644

4-methyl-4-nitropentanoic acid

Structural Information

Molecular Formula
C6H11NO4
SMILES
CC(C)(CCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H11NO4/c1-6(2,7(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)
InChIKey
KHKJLJHJTQRHSA-UHFFFAOYSA-N
Compound name
4-methyl-4-nitropentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6628
Patents

161.0688 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.07608 131.7
[M+Na]+ 184.05802 138.3
[M-H]- 160.06152 131.0
[M+NH4]+ 179.10262 151.1
[M+K]+ 200.03196 134.4
[M+H-H2O]+ 144.06606 132.5
[M+HCOO]- 206.06700 153.6
[M+CH3COO]- 220.08265 169.3
[M+Na-2H]- 182.04347 139.2
[M]+ 161.06825 131.0
[M]- 161.06935 131.0
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