CID 9881912

2-cyano-6-hydroxybenzothiazole

Structural Information

Molecular Formula
C8H4N2OS
SMILES
C1=CC2=C(C=C1O)SC(=N2)C#N
InChI
InChI=1S/C8H4N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,11H
InChIKey
SQAVNBZDECKYOT-UHFFFAOYSA-N
Compound name
6-hydroxy-1,3-benzothiazole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

463
Patents

176.00444 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.01172 139.3
[M+Na]+ 198.99366 153.6
[M-H]- 174.99716 142.4
[M+NH4]+ 194.03826 159.5
[M+K]+ 214.96760 148.6
[M+H-H2O]+ 159.00170 127.6
[M+HCOO]- 221.00264 155.2
[M+CH3COO]- 235.01829 152.3
[M+Na-2H]- 196.97911 143.9
[M]+ 176.00389 137.8
[M]- 176.00499 137.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.