CID 70520

1009-62-7

Structural Information

Molecular Formula
C11H14O
SMILES
CC(C)(CC1=CC=CC=C1)C=O
InChI
InChI=1S/C11H14O/c1-11(2,9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
KYUNECWPKRYPJM-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-phenylpropanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1190
Patents

162.10446 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11174 134.8
[M+Na]+ 185.09368 142.2
[M-H]- 161.09718 138.5
[M+NH4]+ 180.13828 155.8
[M+K]+ 201.06762 140.2
[M+H-H2O]+ 145.10172 129.6
[M+HCOO]- 207.10266 157.7
[M+CH3COO]- 221.11831 178.9
[M+Na-2H]- 183.07913 142.7
[M]+ 162.10391 135.8
[M]- 162.10501 135.8
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