CID 208671

Cb 850

Structural Information

Molecular Formula
C16H19NO5
SMILES
C1CCC(CC1)C2=C(C=C(C=C2)C(=O)CCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H19NO5/c18-15(8-9-16(19)20)12-6-7-13(14(10-12)17(21)22)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,19,20)
InChIKey
DEULGGHKUPRTPO-UHFFFAOYSA-N
Compound name
4-(4-cyclohexyl-3-nitrophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

305.1263 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13358 169.4
[M+Na]+ 328.11552 171.6
[M-H]- 304.11902 173.5
[M+NH4]+ 323.16012 181.8
[M+K]+ 344.08946 164.9
[M+H-H2O]+ 288.12356 166.4
[M+HCOO]- 350.12450 187.3
[M+CH3COO]- 364.14015 196.1
[M+Na-2H]- 326.10097 170.7
[M]+ 305.12575 164.3
[M]- 305.12685 164.3
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