CID 45925731

90589-98-3

Structural Information

Molecular Formula
C18H14S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)S
InChI
InChI=1S/C18H14S/c19-18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,19H
InChIKey
KDECGGARTQDFEI-UHFFFAOYSA-N
Compound name
4-(4-phenylphenyl)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

171
Patents

262.08163 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08891 157.7
[M+Na]+ 285.07085 166.6
[M-H]- 261.07435 167.9
[M+NH4]+ 280.11545 174.9
[M+K]+ 301.04479 160.2
[M+H-H2O]+ 245.07889 149.8
[M+HCOO]- 307.07983 177.3
[M+CH3COO]- 321.09548 170.6
[M+Na-2H]- 283.05630 161.9
[M]+ 262.08108 158.6
[M]- 262.08218 158.6
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