CID 3629334

4-bromo-2,3,5-trimethylphenol

Structural Information

Molecular Formula
C9H11BrO
SMILES
CC1=CC(=C(C(=C1Br)C)C)O
InChI
InChI=1S/C9H11BrO/c1-5-4-8(11)6(2)7(3)9(5)10/h4,11H,1-3H3
InChIKey
KHQCLZZWQARYJF-UHFFFAOYSA-N
Compound name
4-bromo-2,3,5-trimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

213.99933 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.00661 136.1
[M+Na]+ 236.98855 149.7
[M-H]- 212.99205 142.2
[M+NH4]+ 232.03315 158.8
[M+K]+ 252.96249 138.4
[M+H-H2O]+ 196.99659 137.2
[M+HCOO]- 258.99753 156.8
[M+CH3COO]- 273.01318 185.7
[M+Na-2H]- 234.97400 142.2
[M]+ 213.99878 155.5
[M]- 213.99988 155.5
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

patents stripe