CID 736121

41526-42-5

Structural Information

Molecular Formula
C8H6ClNS2
SMILES
C1=CC=C2C(=C1)N(C(=S)S2)CCl
InChI
InChI=1S/C8H6ClNS2/c9-5-10-6-3-1-2-4-7(6)12-8(10)11/h1-4H,5H2
InChIKey
XHZRTBILUWRQBR-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

214.96301 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.97029 137.4
[M+Na]+ 237.95223 151.5
[M-H]- 213.95573 142.2
[M+NH4]+ 232.99683 160.3
[M+K]+ 253.92617 145.1
[M+H-H2O]+ 197.96027 133.7
[M+HCOO]- 259.96121 148.1
[M+CH3COO]- 273.97686 152.1
[M+Na-2H]- 235.93768 140.2
[M]+ 214.96246 143.8
[M]- 214.96356 143.8
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