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]+ 410.18968 199.3
[M+Na]+ 432.17162 209.2
[M-H]- 408.17512 202.7
[M+NH4]+ 427.21622 212.4
[M+K]+ 448.14556 200.4
[M+H-H2O]+ 392.17966 191.9
[M+HCOO]- 454.18060 207.9
[M+CH3COO]- 468.19625 226.2
[M+Na-2H]- 430.15707 192.8
[M]+ 409.18185 201.3
[M]- 409.18295 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.