CID 139022476

2344678-57-3

Structural Information

Molecular Formula
C12H13BrF2O
SMILES
COC1=C(C(=CC(=C1)C2CCC(C2)Br)F)F
InChI
InChI=1S/C12H13BrF2O/c1-16-11-6-8(5-10(14)12(11)15)7-2-3-9(13)4-7/h5-7,9H,2-4H2,1H3
InChIKey
BJESLGVPDQDEMJ-UHFFFAOYSA-N
Compound name
5-(3-bromocyclopentyl)-1,2-difluoro-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.01178 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.01906 160.2
[M+Na]+ 313.00100 172.4
[M-H]- 289.00450 167.3
[M+NH4]+ 308.04560 181.7
[M+K]+ 328.97494 160.7
[M+H-H2O]+ 273.00904 158.8
[M+HCOO]- 335.00998 178.8
[M+CH3COO]- 349.02563 198.1
[M+Na-2H]- 310.98645 161.6
[M]+ 290.01123 175.9
[M]- 290.01233 175.9
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.