CID 6365958

84434-23-1

Structural Information

Molecular Formula
C13H16O
SMILES
CC(C)(C)C1=CC=C(C=C1)/C=C/C=O
InChI
InChI=1S/C13H16O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h4-10H,1-3H3/b5-4+
InChIKey
ICSATJUWLAEQQU-SNAWJCMRSA-N
Compound name
(E)-3-(4-tert-butylphenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

188.12012 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.12740 142.1
[M+Na]+ 211.10934 150.1
[M-H]- 187.11284 145.9
[M+NH4]+ 206.15394 162.5
[M+K]+ 227.08328 147.0
[M+H-H2O]+ 171.11738 137.0
[M+HCOO]- 233.11832 164.6
[M+CH3COO]- 247.13397 183.8
[M+Na-2H]- 209.09479 148.4
[M]+ 188.11957 143.4
[M]- 188.12067 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe