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: 4
Patents: 230.0943 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.101576	150.3
[M+Na]+	253.083518	155.6
[M-H]-	229.087024	152.6
[M+NH4]+	248.128123	168.1
[M+K]+	269.057458	152.0
[M+H-H2O]+	213.091560	144.2
[M+HCOO]-	275.092501	167.9
[M+CH3COO]-	289.108151	187.8
[M+Na-2H]-	251.068966	153.6
[M]+	230.09375142	147.2
[M]-	230.09484858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe