CID 797006

5-bromo-3-(tert-butyl)-2-hydroxybenzaldehyde

Structural Information

Molecular Formula
C11H13BrO2
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C=O)Br
InChI
InChI=1S/C11H13BrO2/c1-11(2,3)9-5-8(12)4-7(6-13)10(9)14/h4-6,14H,1-3H3
InChIKey
DTEMRMZXDSDCPQ-UHFFFAOYSA-N
Compound name
5-bromo-3-tert-butyl-2-hydroxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

120
Patents

256.0099 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.01718 148.4
[M+Na]+ 278.99912 160.9
[M-H]- 255.00262 154.1
[M+NH4]+ 274.04372 169.2
[M+K]+ 294.97306 149.5
[M+H-H2O]+ 239.00716 149.2
[M+HCOO]- 301.00810 167.3
[M+CH3COO]- 315.02375 191.0
[M+Na-2H]- 276.98457 154.6
[M]+ 256.00935 168.3
[M]- 256.01045 168.3
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