CID 497471

Benzonitrile, 4-[(2-benzothiazolylthio)methyl]-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
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

patents stripe