CID 10192588

3-tert-butylbenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

362
Patents

162.10446 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11174 135.6
[M+Na]+ 185.09368 149.0
[M+NH4]+ 180.13828 144.6
[M+K]+ 201.06762 142.3
[M-H]- 161.09718 137.8
[M+Na-2H]- 183.07913 143.2
[M]+ 162.10391 138.3
[M]- 162.10501 138.3
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