CID 465167

2-(2-hydroxyethyl)-1,2-benzothiazole-3-thione

Structural Information

Molecular Formula
C9H9NOS2
SMILES
C1=CC=C2C(=C1)C(=S)N(S2)CCO
InChI
InChI=1S/C9H9NOS2/c11-6-5-10-9(12)7-3-1-2-4-8(7)13-10/h1-4,11H,5-6H2
InChIKey
QRPKIDIBALJAQD-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethyl)-1,2-benzothiazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

211.01256 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01984 138.9
[M+Na]+ 234.00178 151.3
[M-H]- 210.00528 141.9
[M+NH4]+ 229.04638 160.2
[M+K]+ 249.97572 145.6
[M+H-H2O]+ 194.00982 134.4
[M+HCOO]- 256.01076 152.6
[M+CH3COO]- 270.02641 152.7
[M+Na-2H]- 231.98723 141.5
[M]+ 211.01201 143.6
[M]- 211.01311 143.6
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