CID 5357572

6-(1-naphthyl)-4-oxo-5-hexenoic acid

Structural Information

Molecular Formula
C16H14O3
SMILES
C1=CC=C2C(=C1)C=CC=C2/C=C/C(=O)CCC(=O)O
InChI
InChI=1S/C16H14O3/c17-14(10-11-16(18)19)9-8-13-6-3-5-12-4-1-2-7-15(12)13/h1-9H,10-11H2,(H,18,19)/b9-8+
InChIKey
ZTNWOJAWCRQTSV-CMDGGOBGSA-N
Compound name
(E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.0943 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10158 157.1
[M+Na]+ 277.08352 163.6
[M-H]- 253.08702 159.8
[M+NH4]+ 272.12812 174.1
[M+K]+ 293.05746 159.2
[M+H-H2O]+ 237.09156 150.5
[M+HCOO]- 299.09250 176.9
[M+CH3COO]- 313.10815 193.1
[M+Na-2H]- 275.06897 161.2
[M]+ 254.09375 157.6
[M]- 254.09485 157.6
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.