CID 18417711

2-(3-methylbutyl)benzaldehyde

Structural Information

Molecular Formula
C12H16O
SMILES
CC(C)CCC1=CC=CC=C1C=O
InChI
InChI=1S/C12H16O/c1-10(2)7-8-11-5-3-4-6-12(11)9-13/h3-6,9-10H,7-8H2,1-2H3
InChIKey
HYKGBHMQZUCERX-UHFFFAOYSA-N
Compound name
2-(3-methylbutyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

176.12012 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.127396 139.1
[M+Na]+ 199.109338 146.2
[M-H]- 175.112844 142.7
[M+NH4]+ 194.153943 159.6
[M+K]+ 215.083278 144.1
[M+H-H2O]+ 159.117380 133.4
[M+HCOO]- 221.118321 162.2
[M+CH3COO]- 235.133971 183.6
[M+Na-2H]- 197.094786 143.9
[M]+ 176.11957142 140.6
[M]- 176.12066858 140.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe