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

485
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

literature stripe

Patent stripe

patents stripe