CID 46930432

1030825-20-7

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: 170
Patents: 359.99835 Da
Monoisotopic Mass: 6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	361.00563	168.5
[M+Na]+	382.98757	174.5
[M+NH4]+	378.03217	174.8
[M+K]+	398.96151	171.1
[M-H]-	358.99107	172.9
[M+Na-2H]-	380.97302	175.0
[M]+	359.99780	170.1
[M]-	359.99890	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe