CID 507306

Schembl5953750

Structural Information

Molecular Formula
C20H21NS
SMILES
CC1=CC(=C(C=C1)C)C(C)SC2=NC3=CC=CC=C3C(=C2)C
InChI
InChI=1S/C20H21NS/c1-13-9-10-14(2)18(11-13)16(4)22-20-12-15(3)17-7-5-6-8-19(17)21-20/h5-12,16H,1-4H3
InChIKey
LAFFJYCRWZMNTE-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)ethylsulfanyl]-4-methylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

307.13947 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14675 171.6
[M+Na]+ 330.12869 180.8
[M-H]- 306.13219 178.2
[M+NH4]+ 325.17329 187.3
[M+K]+ 346.10263 174.4
[M+H-H2O]+ 290.13673 163.3
[M+HCOO]- 352.13767 186.4
[M+CH3COO]- 366.15332 182.9
[M+Na-2H]- 328.11414 173.0
[M]+ 307.13892 175.2
[M]- 307.14002 175.2
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

patents stripe