CID 6199583

(e)-4-(1,2,3,4-tetrahydronaphthalen-6-yl)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C14H14O3
SMILES
C1CCC2=C(C1)C=CC(=C2)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C14H14O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h5-9H,1-4H2,(H,16,17)/b8-7+
InChIKey
KJNZCWSRBFNFDG-BQYQJAHWSA-N
Compound name
(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

230.0943 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10158 150.3
[M+Na]+ 253.08352 155.6
[M-H]- 229.08702 152.6
[M+NH4]+ 248.12812 168.1
[M+K]+ 269.05746 152.0
[M+H-H2O]+ 213.09156 144.2
[M+HCOO]- 275.09250 167.9
[M+CH3COO]- 289.10815 187.8
[M+Na-2H]- 251.06897 153.6
[M]+ 230.09375 147.2
[M]- 230.09485 147.2
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