CID 20790

2-(2-benzothiazolylthio)ethanol

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

5
References

50
Patents

211.01256 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01984 138.8
[M+Na]+ 234.00178 150.2
[M-H]- 210.00528 141.5
[M+NH4]+ 229.04638 159.9
[M+K]+ 249.97572 145.1
[M+H-H2O]+ 194.00982 134.0
[M+HCOO]- 256.01076 152.5
[M+CH3COO]- 270.02641 152.3
[M+Na-2H]- 231.98723 142.2
[M]+ 211.01201 143.8
[M]- 211.01311 143.8
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