CID 30692

21564-17-0

Structural Information

Molecular Formula
C9H6N2S3
SMILES
C1=CC=C2C(=C1)N=C(S2)SCSC#N
InChI
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
InChIKey
TUBQDCKAWGHZPF-UHFFFAOYSA-N
Compound name
1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

19
References

25706
Patents

237.96931 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.97659 156.2
[M+Na]+ 260.95853 170.7
[M-H]- 236.96203 160.2
[M+NH4]+ 256.00313 175.0
[M+K]+ 276.93247 164.4
[M+H-H2O]+ 220.96657 145.2
[M+HCOO]- 282.96751 162.4
[M+CH3COO]- 296.98316 167.5
[M+Na-2H]- 258.94398 158.0
[M]+ 237.96876 155.9
[M]- 237.96986 155.9
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