CID 1712892

2-[(3-chloropropyl)sulfanyl]-1,3-benzothiazole

Structural Information

Molecular Formula
C10H10ClNS2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCCCCl
InChI
InChI=1S/C10H10ClNS2/c11-6-3-7-13-10-12-8-4-1-2-5-9(8)14-10/h1-2,4-5H,3,6-7H2
InChIKey
AZACCNGCFNXINJ-UHFFFAOYSA-N
Compound name
2-(3-chloropropylsulfanyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

242.99432 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.00160 145.9
[M+Na]+ 265.98354 158.1
[M-H]- 241.98704 150.0
[M+NH4]+ 261.02814 167.4
[M+K]+ 281.95748 151.9
[M+H-H2O]+ 225.99158 141.5
[M+HCOO]- 287.99252 156.0
[M+CH3COO]- 302.00817 159.5
[M+Na-2H]- 263.96899 148.5
[M]+ 242.99377 153.3
[M]- 242.99487 153.3
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