CID 61100705

1-(4-bromophenyl)-3,3-dimethylbutan-1-ol

Structural Information

Molecular Formula
C12H17BrO
SMILES
CC(C)(C)CC(C1=CC=C(C=C1)Br)O
InChI
InChI=1S/C12H17BrO/c1-12(2,3)8-11(14)9-4-6-10(13)7-5-9/h4-7,11,14H,8H2,1-3H3
InChIKey
VMEIUKZONFDIJY-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3,3-dimethylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0463 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.053576 153.8
[M+Na]+ 279.035518 163.8
[M-H]- 255.039024 158.7
[M+NH4]+ 274.080123 174.1
[M+K]+ 295.009458 152.6
[M+H-H2O]+ 239.043560 154.4
[M+HCOO]- 301.044501 171.2
[M+CH3COO]- 315.060151 191.4
[M+Na-2H]- 277.020966 159.4
[M]+ 256.04575142 172.1
[M]- 256.04684858 172.1
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.