CID 5477077

Nsc290785

Structural Information

Molecular Formula
C18H25NO2S
SMILES
CC(=O)N/C(=C\C=C\CC=O)/SC12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C18H25NO2S/c1-13(21)19-17(5-3-2-4-6-20)22-18-10-14-7-15(11-18)9-16(8-14)12-18/h2-3,5-6,14-16H,4,7-12H2,1H3,(H,19,21)/b3-2+,17-5+
InChIKey
LZNCETRRBREYPV-YOLNVSCOSA-N
Compound name
N-[(1E,3E)-1-(1-adamantylsulfanyl)-6-oxohexa-1,3-dienyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.1606 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16788 175.6
[M+Na]+ 342.14982 174.5
[M-H]- 318.15332 168.6
[M+NH4]+ 337.19442 196.5
[M+K]+ 358.12376 170.5
[M+H-H2O]+ 302.15786 170.2
[M+HCOO]- 364.15880 175.8
[M+CH3COO]- 378.17445 214.1
[M+Na-2H]- 340.13527 182.1
[M]+ 319.16005 177.9
[M]- 319.16115 177.9
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.