CID 461508

Chembl154509

Structural Information

Molecular Formula
C15H16N2OS2
SMILES
CN(C)C1=CC=C(C=C1)CN2SC3=CC=CC=C3[S@]2=O
InChI
InChI=1S/C15H16N2OS2/c1-16(2)13-9-7-12(8-10-13)11-17-19-14-5-3-4-6-15(14)20(17)18/h3-10H,11H2,1-2H3/t20-/m1/s1
InChIKey
WTCZLZPKZMIPMC-HXUWFJFHSA-N
Compound name
N,N-dimethyl-4-[[(1R)-1-oxo-1lambda4,3,2-benzodithiazol-2-yl]methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

304.0704 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07768 165.8
[M+Na]+ 327.05962 175.5
[M-H]- 303.06312 173.6
[M+NH4]+ 322.10422 183.9
[M+K]+ 343.03356 170.3
[M+H-H2O]+ 287.06766 159.1
[M+HCOO]- 349.06860 179.2
[M+CH3COO]- 363.08425 177.8
[M+Na-2H]- 325.04507 166.4
[M]+ 304.06985 170.1
[M]- 304.07095 170.1
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