CID 45789954

2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene

Structural Information

Molecular Formula
C18H14FIS
SMILES
CC1=C(C=C(C=C1)I)CC2=CC=C(S2)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3
InChIKey
MGXZKAYHSITHMW-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

407.9845 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.99178 173.3
[M+Na]+ 430.97372 176.5
[M-H]- 406.97722 175.1
[M+NH4]+ 426.01832 186.4
[M+K]+ 446.94766 175.8
[M+H-H2O]+ 390.98176 161.7
[M+HCOO]- 452.98270 187.4
[M+CH3COO]- 466.99835 181.5
[M+Na-2H]- 428.95917 161.0
[M]+ 407.98395 172.3
[M]- 407.98505 172.3
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