CID 2849452

132628-97-8

Structural Information

Molecular Formula
C12H15NS
SMILES
CC1(CC2=CC=CC=C2C(=N1)SC)C
InChI
InChI=1S/C12H15NS/c1-12(2)8-9-6-4-5-7-10(9)11(13-12)14-3/h4-7H,8H2,1-3H3
InChIKey
IAYIROUIYOEEAO-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

205.09251 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.09979 142.0
[M+Na]+ 228.08173 151.8
[M-H]- 204.08523 145.7
[M+NH4]+ 223.12633 164.1
[M+K]+ 244.05567 148.1
[M+H-H2O]+ 188.08977 136.2
[M+HCOO]- 250.09071 157.7
[M+CH3COO]- 264.10636 155.3
[M+Na-2H]- 226.06718 147.8
[M]+ 205.09196 144.3
[M]- 205.09306 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe