CID 719344

6-ethoxy-2-mercaptobenzothiazole

Structural Information

Molecular Formula
C9H9NOS2
SMILES
CCOC1=CC2=C(C=C1)NC(=S)S2
InChI
InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
InChIKey
HOASVNMVYBSLSU-UHFFFAOYSA-N
Compound name
6-ethoxy-3H-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

1544
Patents

211.01256 Da
Monoisotopic Mass

2.7
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