CID 250101

18986-09-9

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(C)CCOC1=CC=C(C=C1)C=O
InChI
InChI=1S/C12H16O2/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-6,9-10H,7-8H2,1-2H3
InChIKey
WWBHAIFPHGGVCW-UHFFFAOYSA-N
Compound name
4-(3-methylbutoxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

192.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 142.5
[M+Na]+ 215.104258 149.6
[M-H]- 191.107764 146.1
[M+NH4]+ 210.148863 162.3
[M+K]+ 231.078198 148.0
[M+H-H2O]+ 175.112300 136.5
[M+HCOO]- 237.113241 165.8
[M+CH3COO]- 251.128891 185.5
[M+Na-2H]- 213.089706 147.3
[M]+ 192.11449142 145.5
[M]- 192.11558858 145.5
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