CID 374813

Nsc653150

Structural Information

Molecular Formula
C11H15NS2
SMILES
C1C(CSCS1)C2=CC=CC=C2CN
InChI
InChI=1S/C11H15NS2/c12-5-9-3-1-2-4-11(9)10-6-13-8-14-7-10/h1-4,10H,5-8,12H2
InChIKey
PTKLPAXKGHNKDZ-UHFFFAOYSA-N
Compound name
[2-(1,3-dithian-5-yl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.06459 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07187 144.5
[M+Na]+ 248.05381 150.0
[M-H]- 224.05731 149.5
[M+NH4]+ 243.09841 162.6
[M+K]+ 264.02775 144.6
[M+H-H2O]+ 208.06185 138.0
[M+HCOO]- 270.06279 155.2
[M+CH3COO]- 284.07844 155.5
[M+Na-2H]- 246.03926 145.2
[M]+ 225.06404 140.2
[M]- 225.06514 140.2
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.