CID 588275

Benzothiazole, 2-[(1-naphthalenylmethyl)thio]-

Structural Information

Molecular Formula
C18H13NS2
SMILES
C1=CC=C2C(=C1)C=CC=C2CSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C18H13NS2/c1-2-9-15-13(6-1)7-5-8-14(15)12-20-18-19-16-10-3-4-11-17(16)21-18/h1-11H,12H2
InChIKey
YFVKWQCDKIIVGU-UHFFFAOYSA-N
Compound name
2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

307.04895 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.05623 164.9
[M+Na]+ 330.03817 177.3
[M-H]- 306.04167 172.8
[M+NH4]+ 325.08277 183.8
[M+K]+ 346.01211 169.6
[M+H-H2O]+ 290.04621 158.8
[M+HCOO]- 352.04715 178.9
[M+CH3COO]- 366.06280 177.6
[M+Na-2H]- 328.02362 169.5
[M]+ 307.04840 170.4
[M]- 307.04950 170.4
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