CID 82684

3-ethyl-4-hydroxy-5-isopropylbenzaldehyde

Structural Information

Molecular Formula
C12H16O2
SMILES
CCC1=C(C(=CC(=C1)C=O)C(C)C)O
InChI
InChI=1S/C12H16O2/c1-4-10-5-9(7-13)6-11(8(2)3)12(10)14/h5-8,14H,4H2,1-3H3
InChIKey
YBIFTNXBVUSIGK-UHFFFAOYSA-N
Compound name
3-ethyl-4-hydroxy-5-propan-2-ylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 141.4
[M+Na]+ 215.104258 149.9
[M-H]- 191.107764 144.3
[M+NH4]+ 210.148863 161.1
[M+K]+ 231.078198 147.4
[M+H-H2O]+ 175.112300 136.2
[M+HCOO]- 237.113241 163.1
[M+CH3COO]- 251.128891 185.3
[M+Na-2H]- 213.089706 144.3
[M]+ 192.11449142 143.3
[M]- 192.11558858 143.3
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