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]+ 215.006606 136.1
[M+Na]+ 236.988548 149.7
[M-H]- 212.992054 142.2
[M+NH4]+ 232.033153 158.8
[M+K]+ 252.962488 138.4
[M+H-H2O]+ 196.996590 137.2
[M+HCOO]- 258.997531 156.8
[M+CH3COO]- 273.013181 185.7
[M+Na-2H]- 234.973996 142.2
[M]+ 213.99878142 155.5
[M]- 213.99987858 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