CID 205451

Cb 849

Structural Information

Molecular Formula
C13H15NO5
SMILES
CC(C)C1=C(C=C(C=C1)C(=O)CCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H15NO5/c1-8(2)10-4-3-9(7-11(10)14(18)19)12(15)5-6-13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKey
LYFLGGZGTCNVQV-UHFFFAOYSA-N
Compound name
4-(3-nitro-4-propan-2-ylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

265.09503 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10231 157.3
[M+Na]+ 288.08425 167.8
[M+NH4]+ 283.12885 162.6
[M+K]+ 304.05819 167.0
[M-H]- 264.08775 157.9
[M+Na-2H]- 286.06970 160.2
[M]+ 265.09448 158.5
[M]- 265.09558 158.5
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