CID 9628751

329058-83-5

Structural Information

Molecular Formula
C21H23N3O3S
SMILES
C1CCC(CC1)SC2=C(C=C(C=C2)/C=N/NC(=O)CC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H23N3O3S/c25-21(14-16-7-3-1-4-8-16)23-22-15-17-11-12-20(19(13-17)24(26)27)28-18-9-5-2-6-10-18/h1,3-4,7-8,11-13,15,18H,2,5-6,9-10,14H2,(H,23,25)/b22-15+
InChIKey
ZLDBKBKAESNNRF-PXLXIMEGSA-N
Compound name
N-[(E)-(4-cyclohexylsulfanyl-3-nitrophenyl)methylideneamino]-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.14603 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15331 188.8
[M+Na]+ 420.13525 200.1
[M+NH4]+ 415.17985 196.3
[M+K]+ 436.10919 192.9
[M-H]- 396.13875 197.1
[M+Na-2H]- 418.12070 197.5
[M]+ 397.14548 193.0
[M]- 397.14658 193.0
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.