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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11548 159.4
[M+Na]+ 290.09742 168.6
[M-H]- 266.10092 165.8
[M+NH4]+ 285.14202 176.7
[M+K]+ 306.07136 162.2
[M+H-H2O]+ 250.10546 151.8
[M+HCOO]- 312.10640 173.7
[M+CH3COO]- 326.12205 171.2
[M+Na-2H]- 288.08287 161.6
[M]+ 267.10765 159.2
[M]- 267.10875 159.2
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.