CID 461482

Chembl152006

Structural Information

Molecular Formula
C13H19NOS2
SMILES
CCCCCCCN1SC2=CC=CC=C2[S@]1=O
InChI
InChI=1S/C13H19NOS2/c1-2-3-4-5-8-11-14-16-12-9-6-7-10-13(12)17(14)15/h6-7,9-10H,2-5,8,11H2,1H3/t17-/m1/s1
InChIKey
ASAQMUHNTAPZKN-QGZVFWFLSA-N
Compound name
(1R)-2-heptyl-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

269.09082 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09810 158.1
[M+Na]+ 292.08004 167.0
[M-H]- 268.08354 160.9
[M+NH4]+ 287.12464 177.5
[M+K]+ 308.05398 161.8
[M+H-H2O]+ 252.08808 152.4
[M+HCOO]- 314.08902 169.1
[M+CH3COO]- 328.10467 195.6
[M+Na-2H]- 290.06549 157.5
[M]+ 269.09027 163.1
[M]- 269.09137 163.1
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