CID 155293342

Ns00069007

Structural Information

Molecular Formula
C21H16IN3OS
SMILES
C[S@](=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC(=CC=C4)I
InChI
InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m0/s1
InChIKey
RXDZANYWRNIAOR-MHZLTWQESA-N
Compound name
4-[4-(3-iodophenyl)-2-[4-[(S)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.0059 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.01318 191.1
[M+Na]+ 507.99512 193.6
[M-H]- 483.99862 191.9
[M+NH4]+ 503.03972 195.9
[M+K]+ 523.96906 191.1
[M+H-H2O]+ 468.00316 177.5
[M+HCOO]- 530.00410 200.8
[M+CH3COO]- 544.01975 196.5
[M+Na-2H]- 505.98057 179.5
[M]+ 485.00535 189.1
[M]- 485.00645 189.1
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.