CID 497472

3-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile

Structural Information

Molecular Formula
C15H10N2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC3=CC(=CC=C3)C#N
InChI
InChI=1S/C15H10N2S2/c16-9-11-4-3-5-12(8-11)10-18-15-17-13-6-1-2-7-14(13)19-15/h1-8H,10H2
InChIKey
RIWNRRVILUVLCL-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.02853 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.03581 171.3
[M+Na]+ 305.01775 185.9
[M-H]- 281.02125 177.6
[M+NH4]+ 300.06235 188.4
[M+K]+ 320.99169 177.5
[M+H-H2O]+ 265.02579 158.6
[M+HCOO]- 327.02673 182.6
[M+CH3COO]- 341.04238 182.4
[M+Na-2H]- 303.00320 172.9
[M]+ 282.02798 171.1
[M]- 282.02908 171.1
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

No patent data available for this compound.