CID 396185

Nsc701733

Structural Information

Molecular Formula
C13H16N2S
SMILES
CC(C)SC1=C2CCCCC2=CC(=N1)C#N
InChI
InChI=1S/C13H16N2S/c1-9(2)16-13-12-6-4-3-5-10(12)7-11(8-14)15-13/h7,9H,3-6H2,1-2H3
InChIKey
BKSDQGVGMMDXRJ-UHFFFAOYSA-N
Compound name
1-propan-2-ylsulfanyl-5,6,7,8-tetrahydroisoquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.10342 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11070 153.6
[M+Na]+ 255.09264 163.2
[M-H]- 231.09614 156.3
[M+NH4]+ 250.13724 170.4
[M+K]+ 271.06658 158.0
[M+H-H2O]+ 215.10068 140.8
[M+HCOO]- 277.10162 163.7
[M+CH3COO]- 291.11727 163.8
[M+Na-2H]- 253.07809 155.5
[M]+ 232.10287 148.9
[M]- 232.10397 148.9
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.