CID 192342

N-benzyl-1,3,2-benzodithiazole s-oxide

Structural Information

Molecular Formula
C13H11NOS2
SMILES
C1=CC=C(C=C1)CN2SC3=CC=CC=C3[S@]2=O
InChI
InChI=1S/C13H11NOS2/c15-17-13-9-5-4-8-12(13)16-14(17)10-11-6-2-1-3-7-11/h1-9H,10H2/t17-/m1/s1
InChIKey
HJBJVVJKXTUDQZ-QGZVFWFLSA-N
Compound name
(1R)-2-benzyl-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

261.0282 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.03548 153.4
[M+Na]+ 284.01742 164.3
[M-H]- 260.02092 160.1
[M+NH4]+ 279.06202 172.9
[M+K]+ 299.99136 158.4
[M+H-H2O]+ 244.02546 147.6
[M+HCOO]- 306.02640 166.4
[M+CH3COO]- 320.04205 166.2
[M+Na-2H]- 282.00287 155.3
[M]+ 261.02765 156.2
[M]- 261.02875 156.2
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