CID 6864440

2-(1,3-benzothiazol-2-ylthio)-n'-(4-chloro-3-nitrobenzylidene)acetohydrazide

Structural Information

Molecular Formula
C16H11ClN4O3S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC(=O)N/N=C/C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H11ClN4O3S2/c17-11-6-5-10(7-13(11)21(23)24)8-18-20-15(22)9-25-16-19-12-3-1-2-4-14(12)26-16/h1-8H,9H2,(H,20,22)/b18-8+
InChIKey
OHXMGJAJYGGZCB-QGMBQPNBSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.99612 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.00340 186.9
[M+Na]+ 428.98534 194.3
[M-H]- 404.98884 194.4
[M+NH4]+ 424.02994 199.5
[M+K]+ 444.95928 183.0
[M+H-H2O]+ 388.99338 184.0
[M+HCOO]- 450.99432 199.6
[M+CH3COO]- 465.00997 216.0
[M+Na-2H]- 426.97079 192.0
[M]+ 405.99557 191.7
[M]- 405.99667 191.7
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.