CID 70324

4-tert-butylbenzaldehyde

Structural Information

Molecular Formula
C11H14O
SMILES
CC(C)(C)C1=CC=C(C=C1)C=O
InChI
InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
InChIKey
OTXINXDGSUFPNU-UHFFFAOYSA-N
Compound name
4-tert-butylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

5086
Patents

162.10446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.111736 134.0
[M+Na]+ 185.093678 142.4
[M-H]- 161.097184 138.1
[M+NH4]+ 180.138283 155.4
[M+K]+ 201.067618 140.5
[M+H-H2O]+ 145.101720 129.2
[M+HCOO]- 207.102661 156.9
[M+CH3COO]- 221.118311 179.3
[M+Na-2H]- 183.079126 141.3
[M]+ 162.10391142 135.3
[M]- 162.10500858 135.3
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