CID 85603

Benzothiazole, 2-((hexahydro-1h-azepin-1-yl)thio)-

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 159.4
[M+Na]+ 287.06472 165.9
[M-H]- 263.06822 164.8
[M+NH4]+ 282.10932 175.7
[M+K]+ 303.03866 164.6
[M+H-H2O]+ 247.07276 152.5
[M+HCOO]- 309.07370 168.8
[M+CH3COO]- 323.08935 169.6
[M+Na-2H]- 285.05017 159.2
[M]+ 264.07495 156.5
[M]- 264.07605 156.5
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