CID 85603

1h-azepine, 1-(2-benzothiazolylthio)hexahydro-

Structural Information

Molecular Formula
C13H16N2S2
SMILES
C1CCCN(CC1)SC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C13H16N2S2/c1-2-6-10-15(9-5-1)17-13-14-11-7-3-4-8-12(11)16-13/h3-4,7-8H,1-2,5-6,9-10H2
InChIKey
RTFZYCYHJXKQHW-UHFFFAOYSA-N
Compound name
2-(azepan-1-ylsulfanyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

264.0755 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08278 156.3
[M+Na]+ 287.06472 167.2
[M+NH4]+ 282.10932 165.7
[M+K]+ 303.03866 158.8
[M-H]- 263.06822 160.4
[M+Na-2H]- 285.05017 162.5
[M]+ 264.07495 160.0
[M]- 264.07605 160.0
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

patents stripe