CID 595340

2-(4-tert-butylphenyl)acetaldehyde

Structural Information

Molecular Formula
C12H16O
SMILES
CC(C)(C)C1=CC=C(C=C1)CC=O
InChI
InChI=1S/C12H16O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,9H,8H2,1-3H3
InChIKey
VMLYBYNXKMHLIJ-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

326
Patents

176.12012 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.127396 138.7
[M+Na]+ 199.109338 146.8
[M-H]- 175.112844 142.7
[M+NH4]+ 194.153943 159.6
[M+K]+ 215.083278 144.6
[M+H-H2O]+ 159.117380 133.7
[M+HCOO]- 221.118321 161.3
[M+CH3COO]- 235.133971 182.4
[M+Na-2H]- 197.094786 145.5
[M]+ 176.11957142 140.4
[M]- 176.12066858 140.4
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