CID 112568

63123-39-7

Structural Information

Molecular Formula
C11H10N2O2S2
SMILES
CC(=O)SCC(=O)NC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C11H10N2O2S2/c1-7(14)16-6-10(15)13-11-12-8-4-2-3-5-9(8)17-11/h2-5H,6H2,1H3,(H,12,13,15)
InChIKey
GQPQOIREORTKLO-UHFFFAOYSA-N
Compound name
S-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

266.01837 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.02565 155.7
[M+Na]+ 289.00759 165.2
[M-H]- 265.01109 159.3
[M+NH4]+ 284.05219 174.4
[M+K]+ 304.98153 160.6
[M+H-H2O]+ 249.01563 149.8
[M+HCOO]- 311.01657 169.3
[M+CH3COO]- 325.03222 194.2
[M+Na-2H]- 286.99304 157.5
[M]+ 266.01782 161.0
[M]- 266.01892 161.0
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