CID 5467825

Nsc659431

Structural Information

Molecular Formula
C20H25N3OS
SMILES
C/C(=C/C1=CC=CC=C1)/C=C/2\C(=O)N(C(=S)N2)CN3CCCCCC3
InChI
InChI=1S/C20H25N3OS/c1-16(13-17-9-5-4-6-10-17)14-18-19(24)23(20(25)21-18)15-22-11-7-2-3-8-12-22/h4-6,9-10,13-14H,2-3,7-8,11-12,15H2,1H3,(H,21,25)/b16-13-,18-14+
InChIKey
CNEMYHOTGQXXLA-ODINJJDSSA-N
Compound name
(5E)-3-(azepan-1-ylmethyl)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.17184 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17912 189.2
[M+Na]+ 378.16106 191.5
[M-H]- 354.16456 193.2
[M+NH4]+ 373.20566 198.3
[M+K]+ 394.13500 188.2
[M+H-H2O]+ 338.16910 178.8
[M+HCOO]- 400.17004 196.0
[M+CH3COO]- 414.18569 195.3
[M+Na-2H]- 376.14651 181.9
[M]+ 355.17129 179.7
[M]- 355.17239 179.7
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.