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

58
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 174.9
[M+Na]+ 372.98580 186.0
[M-H]- 348.98930 181.3
[M+NH4]+ 368.03040 191.0
[M+K]+ 388.95974 179.9
[M+H-H2O]+ 332.99384 169.4
[M+HCOO]- 394.99478 185.4
[M+CH3COO]- 409.01043 185.9
[M+Na-2H]- 370.97125 175.4
[M]+ 349.99603 180.5
[M]- 349.99713 180.5
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