CID 3004152

Nsc632172

Structural Information

Molecular Formula
C23H22N4O2S
SMILES
CN(C)C1=CC2=C(C=C1)C(=CC=C3C(=O)NC(=S)NC3=O)C4=C2C=C(C=C4)N(C)C
InChI
InChI=1S/C23H22N4O2S/c1-26(2)13-5-7-16-15(9-10-18-21(28)24-23(30)25-22(18)29)17-8-6-14(27(3)4)12-20(17)19(16)11-13/h5-12H,1-4H3,(H2,24,25,28,29,30)
InChIKey
BJCQIRAGTDVSAF-UHFFFAOYSA-N
Compound name
5-[2-[3,6-bis(dimethylamino)fluoren-9-ylidene]ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.14636 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15364 200.9
[M+Na]+ 441.13558 208.2
[M-H]- 417.13908 206.5
[M+NH4]+ 436.18018 212.5
[M+K]+ 457.10952 200.5
[M+H-H2O]+ 401.14362 193.0
[M+HCOO]- 463.14456 211.6
[M+CH3COO]- 477.16021 208.8
[M+Na-2H]- 439.12103 197.6
[M]+ 418.14581 200.3
[M]- 418.14691 200.3
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.