CID 13184777

2-tert-butylbenzaldehyde

Structural Information

Molecular Formula
C11H14O
SMILES
CC(C)(C)C1=CC=CC=C1C=O
InChI
InChI=1S/C11H14O/c1-11(2,3)10-7-5-4-6-9(10)8-12/h4-8H,1-3H3
InChIKey
TWQRQNJOSFBCJV-UHFFFAOYSA-N
Compound name
2-tert-butylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

953
Patents

162.10446 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11174 134.0
[M+Na]+ 185.09368 142.4
[M-H]- 161.09718 138.1
[M+NH4]+ 180.13828 155.4
[M+K]+ 201.06762 140.5
[M+H-H2O]+ 145.10172 129.2
[M+HCOO]- 207.10266 156.9
[M+CH3COO]- 221.11831 179.3
[M+Na-2H]- 183.07913 141.3
[M]+ 162.10391 135.3
[M]- 162.10501 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