CID 10607144

6-benzothiazolecarbonitrile

Structural Information

Molecular Formula
C8H4N2S
SMILES
C1=CC2=C(C=C1C#N)SC=N2
InChI
InChI=1S/C8H4N2S/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H
InChIKey
WYRRTJKOMZONQO-UHFFFAOYSA-N
Compound name
1,3-benzothiazole-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

239
Patents

160.00952 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.01680 135.5
[M+Na]+ 182.99874 149.6
[M-H]- 159.00224 139.4
[M+NH4]+ 178.04334 156.7
[M+K]+ 198.97268 144.8
[M+H-H2O]+ 143.00678 123.3
[M+HCOO]- 205.00772 152.5
[M+CH3COO]- 219.02337 149.0
[M+Na-2H]- 180.98419 140.9
[M]+ 160.00897 134.0
[M]- 160.01007 134.0
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