CID 46930432

2-(5-bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene

Structural Information

Molecular Formula
C18H14BrFS
SMILES
CC1=C(C=C(C=C1)Br)CC2=CC=C(S2)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H14BrFS/c1-12-2-5-15(19)10-14(12)11-17-8-9-18(21-17)13-3-6-16(20)7-4-13/h2-10H,11H2,1H3
InChIKey
VLRIERSBZHUCOW-UHFFFAOYSA-N
Compound name
2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

359.99835 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.00563 170.5
[M+Na]+ 382.98757 184.3
[M-H]- 358.99107 182.5
[M+NH4]+ 378.03217 190.2
[M+K]+ 398.96151 170.4
[M+H-H2O]+ 342.99561 169.7
[M+HCOO]- 404.99655 187.9
[M+CH3COO]- 419.01220 185.1
[M+Na-2H]- 380.97302 171.5
[M]+ 359.99780 190.9
[M]- 359.99890 190.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe