CID 3053926

70547-10-3

Structural Information

Molecular Formula
C25H21Cl2NS
SMILES
CC1C(C2=C(CN1CC3=CC=CC=C3Cl)C4=C(S2)C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C25H21Cl2NS/c1-16-24(17-7-3-2-4-8-17)25-21(20-13-19(26)11-12-23(20)29-25)15-28(16)14-18-9-5-6-10-22(18)27/h2-13,16,24H,14-15H2,1H3
InChIKey
XANKFZCLLLNKMH-UHFFFAOYSA-N
Compound name
8-chloro-2-[(2-chlorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.07718 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08446 204.1
[M+Na]+ 460.06640 215.9
[M-H]- 436.06990 213.7
[M+NH4]+ 455.11100 218.6
[M+K]+ 476.04034 205.8
[M+H-H2O]+ 420.07444 195.9
[M+HCOO]- 482.07538 209.1
[M+CH3COO]- 496.09103 213.7
[M+Na-2H]- 458.05185 202.3
[M]+ 437.07663 210.2
[M]- 437.07773 210.2
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

No patent data available for this compound.