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 191.6
[M+Na]+ 420.13525 191.9
[M-H]- 396.13875 200.3
[M+NH4]+ 415.17985 200.9
[M+K]+ 436.10919 182.5
[M+H-H2O]+ 380.14329 185.5
[M+HCOO]- 442.14423 209.3
[M+CH3COO]- 456.15988 219.4
[M+Na-2H]- 418.12070 193.9
[M]+ 397.14548 187.0
[M]- 397.14658 187.0
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.