CID 6871338

329058-85-7

Structural Information

Molecular Formula
C22H18ClN3O3S
SMILES
C1=CC=C(C=C1)CC(=O)N/N=C/C2=C(C=CC(=C2)[N+](=O)[O-])SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H18ClN3O3S/c23-19-8-6-17(7-9-19)15-30-21-11-10-20(26(28)29)13-18(21)14-24-25-22(27)12-16-4-2-1-3-5-16/h1-11,13-14H,12,15H2,(H,25,27)/b24-14+
InChIKey
MYOBOSQRQRNXFL-ZVHZXABRSA-N
Compound name
N-[(E)-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylideneamino]-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.07574 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.08302 203.2
[M+Na]+ 462.06496 207.1
[M-H]- 438.06846 212.9
[M+NH4]+ 457.10956 212.0
[M+K]+ 478.03890 195.7
[M+H-H2O]+ 422.07300 197.7
[M+HCOO]- 484.07394 220.0
[M+CH3COO]- 498.08959 225.8
[M+Na-2H]- 460.05041 206.1
[M]+ 439.07519 205.7
[M]- 439.07629 205.7
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.