CID 5921133

Nsc662435

Structural Information

Molecular Formula
C27H29NO2S
SMILES
CC1=CC=C(C=C1)/C(=C/C(=O)C(=O)NC23CC4CC(C2)CC(C4)C3)/SC5=CC=CC=C5
InChI
InChI=1S/C27H29NO2S/c1-18-7-9-22(10-8-18)25(31-23-5-3-2-4-6-23)14-24(29)26(30)28-27-15-19-11-20(16-27)13-21(12-19)17-27/h2-10,14,19-21H,11-13,15-17H2,1H3,(H,28,30)/b25-14-
InChIKey
RNUBPBPAMLOMDU-QFEZKATASA-N
Compound name
(Z)-N-(1-adamantyl)-4-(4-methylphenyl)-2-oxo-4-phenylsulfanylbut-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1919 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.19918 196.7
[M+Na]+ 454.18112 194.1
[M-H]- 430.18462 195.2
[M+NH4]+ 449.22572 212.0
[M+K]+ 470.15506 189.3
[M+H-H2O]+ 414.18916 187.4
[M+HCOO]- 476.19010 195.8
[M+CH3COO]- 490.20575 200.3
[M+Na-2H]- 452.16657 202.4
[M]+ 431.19135 197.2
[M]- 431.19245 197.2
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.