CID 3048794

P-bi-o-cresol, tribromo-

Structural Information

Molecular Formula
C14H11Br3O2
SMILES
CC1=C(C=CC(=C1)C2=C(C(=C(C(=C2Br)Br)O)C)Br)O
InChI
InChI=1S/C14H11Br3O2/c1-6-5-8(3-4-9(6)18)10-11(15)7(2)14(19)13(17)12(10)16/h3-5,18-19H,1-2H3
InChIKey
IJZLBAOEVHTLCZ-UHFFFAOYSA-N
Compound name
2,3,5-tribromo-4-(4-hydroxy-3-methylphenyl)-6-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.83093 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.83821 156.8
[M+Na]+ 470.82015 164.6
[M-H]- 446.82365 162.8
[M+NH4]+ 465.86475 169.1
[M+K]+ 486.79409 149.1
[M+H-H2O]+ 430.82819 170.8
[M+HCOO]- 492.82913 165.1
[M+CH3COO]- 506.84478 228.6
[M+Na-2H]- 468.80560 159.0
[M]+ 447.83038 197.5
[M]- 447.83148 197.5
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

No patent data available for this compound.