CID 5702580

80756-85-0

Structural Information

Molecular Formula
C13H10N4O2S3
SMILES
CO/N=C(/C1=CSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C13H10N4O2S3/c1-19-17-10(8-6-20-12(14)15-8)11(18)22-13-16-7-4-2-3-5-9(7)21-13/h2-6H,1H3,(H2,14,15)/b17-10-
InChIKey
COFDRZLHVALCDU-YVLHZVERSA-N
Compound name
S-(1,3-benzothiazol-2-yl) (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

64
Patents

349.99658 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.00386 170.6
[M+Na]+ 372.98580 179.9
[M+NH4]+ 368.03040 178.2
[M+K]+ 388.95974 172.8
[M-H]- 348.98930 174.1
[M+Na-2H]- 370.97125 175.4
[M]+ 349.99603 174.0
[M]- 349.99713 174.0
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