CID 6866750

2-(1,3-benzothiazol-2-ylthio)-n'-(3-(2-nitro-ph)-2-propenylidene)acetohydrazide

Structural Information

Molecular Formula
C18H14N4O3S2
SMILES
C1=CC=C(C(=C1)/C=C/C=N/NC(=O)CSC2=NC3=CC=CC=C3S2)[N+](=O)[O-]
InChI
InChI=1S/C18H14N4O3S2/c23-17(12-26-18-20-14-8-2-4-10-16(14)27-18)21-19-11-5-7-13-6-1-3-9-15(13)22(24)25/h1-11H,12H2,(H,21,23)/b7-5+,19-11+
InChIKey
UUMWRNYWBLHSBX-SPJXWURQSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.05072 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05800 187.9
[M+Na]+ 421.03994 193.7
[M-H]- 397.04344 194.8
[M+NH4]+ 416.08454 199.7
[M+K]+ 437.01388 182.4
[M+H-H2O]+ 381.04798 183.4
[M+HCOO]- 443.04892 204.7
[M+CH3COO]- 457.06457 215.7
[M+Na-2H]- 419.02539 193.2
[M]+ 398.05017 190.0
[M]- 398.05127 190.0
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

No patent data available for this compound.