CID 6867894

4-(2-((1,3-benzothiazol-2-ylthio)ac)carbohydrazonoyl)-2-methoxyphenyl acetate

Structural Information

Molecular Formula
C19H17N3O4S2
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=N/NC(=O)CSC2=NC3=CC=CC=C3S2)OC
InChI
InChI=1S/C19H17N3O4S2/c1-12(23)26-15-8-7-13(9-16(15)25-2)10-20-22-18(24)11-27-19-21-14-5-3-4-6-17(14)28-19/h3-10H,11H2,1-2H3,(H,22,24)/b20-10+
InChIKey
RIZOVRRXNFFMJM-KEBDBYFISA-N
Compound name
[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.06604 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07332 194.9
[M+Na]+ 438.05526 202.8
[M-H]- 414.05876 202.4
[M+NH4]+ 433.09986 207.5
[M+K]+ 454.02920 197.5
[M+H-H2O]+ 398.06330 186.7
[M+HCOO]- 460.06424 210.4
[M+CH3COO]- 474.07989 225.8
[M+Na-2H]- 436.04071 196.4
[M]+ 415.06549 204.0
[M]- 415.06659 204.0
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.