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 212.3
[M+Na]+ 484.11086 222.1
[M-H]- 460.11436 222.6
[M+NH4]+ 479.15546 224.9
[M+K]+ 500.08480 213.8
[M+H-H2O]+ 444.11890 203.5
[M+HCOO]- 506.11984 221.1
[M+CH3COO]- 520.13549 221.4
[M+Na-2H]- 482.09631 209.9
[M]+ 461.12109 219.1
[M]- 461.12219 219.1
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.