CID 90193139

Schembl15761506

Structural Information

Molecular Formula
C8H6N2OS
SMILES
C1=CC2=C(C=C1O)SC(N2)C#N
InChI
InChI=1S/C8H6N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,8,10-11H
InChIKey
LLHCITSUGOBVTR-UHFFFAOYSA-N
Compound name
6-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

178.02008 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.027356 140.2
[M+Na]+ 201.009298 152.3
[M-H]- 177.012804 141.6
[M+NH4]+ 196.053903 159.6
[M+K]+ 216.983238 146.9
[M+H-H2O]+ 161.017340 128.9
[M+HCOO]- 223.018281 152.3
[M+CH3COO]- 237.033931 151.8
[M+Na-2H]- 198.994746 143.0
[M]+ 178.01953142 134.7
[M]- 178.02062858 134.7
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