CID 155820469

2356805-69-9

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]+ 238.10739 152.7
[M+Na]+ 260.08933 157.8
[M-H]- 236.09283 154.7
[M+NH4]+ 255.13393 168.7
[M+K]+ 276.06327 151.9
[M+H-H2O]+ 220.09737 151.1
[M+HCOO]- 282.09831 174.6
[M+CH3COO]- 296.11396 184.6
[M+Na-2H]- 258.07478 156.6
[M]+ 237.09956 151.9
[M]- 237.10066 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.