CID 222517

1,3,3-trimethylbicyclo[2.2.1]hept-2-yl 3-methylbutanoate

Structural Information

Molecular Formula

C₁₄H₁₄O

SMILES

CCOC1=CC=C(C=C1)C2=CC=CC=C2

InChI

InChI=1S/C14H14O/c1-2-15-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3

InChIKey

QRYTXFUBAZNNBP-UHFFFAOYSA-N

Compound name

1-ethoxy-4-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 748
Patents: 198.10446 Da
Monoisotopic Mass: 4.3
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]+	199.11174	142.7
[M+Na]+	221.09368	150.3
[M-H]-	197.09718	149.4
[M+NH4]+	216.13828	161.9
[M+K]+	237.06762	147.0
[M+H-H2O]+	181.10172	135.6
[M+HCOO]-	243.10266	167.4
[M+CH3COO]-	257.11831	185.3
[M+Na-2H]-	219.07913	150.2
[M]+	198.10391	143.6
[M]-	198.10501	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe