CID 3053935

70547-18-1

Structural Information

Molecular Formula
C27H24ClNO2S
SMILES
CC1C(C2=C(CN1CC3=CC=CC=C3C(=O)OC)C4=C(S2)C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C27H24ClNO2S/c1-17-25(18-8-4-3-5-9-18)26-23(22-14-20(28)12-13-24(22)32-26)16-29(17)15-19-10-6-7-11-21(19)27(30)31-2/h3-14,17,25H,15-16H2,1-2H3
InChIKey
GCSJTXAYJZJRST-UHFFFAOYSA-N
Compound name
methyl 2-[(8-chloro-3-methyl-4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.12164 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.12892 209.6
[M+Na]+ 484.11086 227.9
[M+NH4]+ 479.15546 219.7
[M+K]+ 500.08480 216.2
[M-H]- 460.11436 217.8
[M+Na-2H]- 482.09631 218.4
[M]+ 461.12109 215.8
[M]- 461.12219 215.8
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.