CID 155820469

2-methyl-5-(4-nitrophenyl)pentanoic acid

Structural Information

Molecular Formula
C12H15NO4
SMILES
CC(CCCC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C12H15NO4/c1-9(12(14)15)3-2-4-10-5-7-11(8-6-10)13(16)17/h5-9H,2-4H2,1H3,(H,14,15)
InChIKey
DGKQKBJFIFDPAK-UHFFFAOYSA-N
Compound name
2-methyl-5-(4-nitrophenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.10011 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 152.7
[M+Na]+ 260.089328 157.8
[M-H]- 236.092834 154.7
[M+NH4]+ 255.133933 168.7
[M+K]+ 276.063268 151.9
[M+H-H2O]+ 220.097370 151.1
[M+HCOO]- 282.098311 174.6
[M+CH3COO]- 296.113961 184.6
[M+Na-2H]- 258.074776 156.6
[M]+ 237.09956142 151.9
[M]- 237.10065858 151.9
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.