CID 3678675

3-tert-butyl-2-hydroxybenzaldehyde

Structural Information

Molecular Formula
C11H14O2
SMILES
CC(C)(C)C1=CC=CC(=C1O)C=O
InChI
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-12)10(9)13/h4-7,13H,1-3H3
InChIKey
ROILLNJICXGZQQ-UHFFFAOYSA-N
Compound name
3-tert-butyl-2-hydroxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

882
Patents

178.09938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 137.5
[M+Na]+ 201.08860 146.3
[M-H]- 177.09210 140.5
[M+NH4]+ 196.13320 157.7
[M+K]+ 217.06254 144.0
[M+H-H2O]+ 161.09664 132.9
[M+HCOO]- 223.09758 159.1
[M+CH3COO]- 237.11323 179.8
[M+Na-2H]- 199.07405 143.6
[M]+ 178.09883 138.7
[M]- 178.09993 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