CID 22401114

Schembl9246489

Structural Information

Molecular Formula

C₁₄H₁₈O

SMILES

CC1=C(C=CC(=C1)C(C)(C)C)/C=C/C=O

InChI

InChI=1S/C14H18O/c1-11-10-13(14(2,3)4)8-7-12(11)6-5-9-15/h5-10H,1-4H3/b6-5+

InChIKey

CYWMBZBRXXZCFS-AATRIKPKSA-N

Compound name

(E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 202.13577 Da
Monoisotopic Mass: 3.8
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]+	203.143046	145.7
[M+Na]+	225.124988	154.2
[M-H]-	201.128494	149.7
[M+NH4]+	220.169593	165.8
[M+K]+	241.098928	150.9
[M+H-H2O]+	185.133030	140.6
[M+HCOO]-	247.133971	167.8
[M+CH3COO]-	261.149621	188.0
[M+Na-2H]-	223.110436	150.8
[M]+	202.13522142	147.7
[M]-	202.13631858	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe