CID 3038904

Brn 1380529

Structural Information

Molecular Formula

C₁₇H₁₇NS

SMILES

C[C@@H]1[C@H](C2=CC=CC=C2C(=S)N1C)C3=CC=CC=C3

InChI

InChI=1S/C17H17NS/c1-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(19)18(12)2/h3-12,16H,1-2H3/t12-,16+/m1/s1

InChIKey

GVFHZKMSNFRDIS-WBMJQRKESA-N

Compound name

(3R,4S)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinoline-1-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.1082 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.115476	159.4
[M+Na]+	290.097418	168.6
[M-H]-	266.100924	165.8
[M+NH4]+	285.142023	176.7
[M+K]+	306.071358	162.2
[M+H-H2O]+	250.105460	151.8
[M+HCOO]-	312.106401	173.7
[M+CH3COO]-	326.122051	171.2
[M+Na-2H]-	288.082866	161.6
[M]+	267.10765142	159.2
[M]-	267.10874858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.