CID 3017618

3-(tert-butyl)-4-hydroxybenzaldehyde

Structural Information

Molecular Formula
C11H14O2
SMILES
CC(C)(C)C1=C(C=CC(=C1)C=O)O
InChI
InChI=1S/C11H14O2/c1-11(2,3)9-6-8(7-12)4-5-10(9)13/h4-7,13H,1-3H3
InChIKey
IBZZAKITZYDOFP-UHFFFAOYSA-N
Compound name
3-tert-butyl-4-hydroxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

126
Patents

178.09938 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.106656 137.5
[M+Na]+ 201.088598 146.3
[M-H]- 177.092104 140.5
[M+NH4]+ 196.133203 157.7
[M+K]+ 217.062538 144.0
[M+H-H2O]+ 161.096640 132.9
[M+HCOO]- 223.097581 159.1
[M+CH3COO]- 237.113231 179.8
[M+Na-2H]- 199.074046 143.6
[M]+ 178.09883142 138.7
[M]- 178.09992858 138.7
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