CID 6477520

Nsc682511

Structural Information

Molecular Formula
C23H27N3O2S
SMILES
CCN1C(=O)C(=C/C=C/C=C\2/C(C3=CC=CC=C3N2C)(C)C)C(=O)N(C1=S)CC
InChI
InChI=1S/C23H27N3O2S/c1-6-25-20(27)16(21(28)26(7-2)22(25)29)12-8-11-15-19-23(3,4)17-13-9-10-14-18(17)24(19)5/h8-15H,6-7H2,1-5H3/b11-8+,19-15-
InChIKey
WUJCGRBBISIKPR-NCOWYRMISA-N
Compound name
1,3-diethyl-2-sulfanylidene-5-[(E,4Z)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enylidene]-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.1824 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.189676 199.3
[M+Na]+ 432.171618 209.2
[M-H]- 408.175124 202.7
[M+NH4]+ 427.216223 212.4
[M+K]+ 448.145558 200.4
[M+H-H2O]+ 392.179660 191.9
[M+HCOO]- 454.180601 207.9
[M+CH3COO]- 468.196251 226.2
[M+Na-2H]- 430.157066 192.8
[M]+ 409.18185142 201.3
[M]- 409.18294858 201.3
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.