CID 130736

7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid

Structural Information

Molecular Formula
C17H21NO3
SMILES
CC(C=C(C)C=CC(=O)O)C(=O)C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)
InChIKey
VKEITMNFEJHFCX-UHFFFAOYSA-N
Compound name
7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

27
Patents

287.15213 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15941 169.5
[M+Na]+ 310.14135 177.9
[M+NH4]+ 305.18595 174.4
[M+K]+ 326.11529 174.0
[M-H]- 286.14485 169.2
[M+Na-2H]- 308.12680 172.0
[M]+ 287.15158 170.1
[M]- 287.15268 170.1
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