CID 10927678

Ec 700-101-6

Structural Information

Molecular Formula
C15H12N4O4S3
SMILES
COC(=O)CO/N=C(/C1=CSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C15H12N4O4S3/c1-22-11(20)6-23-19-12(9-7-24-14(16)17-9)13(21)26-15-18-8-4-2-3-5-10(8)25-15/h2-5,7H,6H2,1H3,(H2,16,17)/b19-12-
InChIKey
OAMJLTUHASKYSM-UNOMPAQXSA-N
Compound name
methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.00208 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.00936 190.0
[M+Na]+ 430.99130 199.0
[M-H]- 406.99480 196.0
[M+NH4]+ 426.03590 203.2
[M+K]+ 446.96524 193.7
[M+H-H2O]+ 390.99934 184.2
[M+HCOO]- 453.00028 199.3
[M+CH3COO]- 467.01593 220.4
[M+Na-2H]- 428.97675 190.0
[M]+ 408.00153 197.3
[M]- 408.00263 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.