CID 1268253

3,5-bis(tert-butyl)benzaldehyde

Structural Information

Molecular Formula
C15H22O
SMILES
CC(C)(C)C1=CC(=CC(=C1)C=O)C(C)(C)C
InChI
InChI=1S/C15H22O/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-10H,1-6H3
InChIKey
BRUITYMDHWNCIG-UHFFFAOYSA-N
Compound name
3,5-ditert-butylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

524
Patents

218.16707 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 150.6
[M+Na]+ 241.15629 158.8
[M-H]- 217.15979 154.8
[M+NH4]+ 236.20089 170.3
[M+K]+ 257.13023 156.5
[M+H-H2O]+ 201.16433 146.0
[M+HCOO]- 263.16527 170.6
[M+CH3COO]- 277.18092 192.4
[M+Na-2H]- 239.14174 156.1
[M]+ 218.16652 153.3
[M]- 218.16762 153.3
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