CID 215240

Cb 851

Structural Information

Molecular Formula
C14H17NO5
SMILES
CC(C)(C)C1=C(C=C(C=C1)C(=O)CCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H17NO5/c1-14(2,3)10-5-4-9(8-11(10)15(19)20)12(16)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKey
VFFPRQUKECOMLI-UHFFFAOYSA-N
Compound name
4-(4-tert-butyl-3-nitrophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

279.1107 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.117976 161.0
[M+Na]+ 302.099918 166.8
[M-H]- 278.103424 163.5
[M+NH4]+ 297.144523 175.7
[M+K]+ 318.073858 161.1
[M+H-H2O]+ 262.107960 160.0
[M+HCOO]- 324.108901 181.2
[M+CH3COO]- 338.124551 192.5
[M+Na-2H]- 300.085366 165.1
[M]+ 279.11015142 161.5
[M]- 279.11124858 161.5
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