CID 1968255

618427-89-7

Structural Information

Molecular Formula
C28H28N4O2S2
SMILES
CCN1C2=C(C=C(C=C2)NC(=O)CSC3=NC4=C(C5=C(S4)CCCC5)C(=O)N3CC)C6=CC=CC=C61
InChI
InChI=1S/C28H28N4O2S2/c1-3-31-21-11-7-5-9-18(21)20-15-17(13-14-22(20)31)29-24(33)16-35-28-30-26-25(27(34)32(28)4-2)19-10-6-8-12-23(19)36-26/h5,7,9,11,13-15H,3-4,6,8,10,12,16H2,1-2H3,(H,29,33)
InChIKey
YLRVKRKGJGOJOJ-UHFFFAOYSA-N
Compound name
N-(9-ethylcarbazol-3-yl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.16534 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.17262 219.5
[M+Na]+ 539.15456 230.6
[M-H]- 515.15806 226.4
[M+NH4]+ 534.19916 230.8
[M+K]+ 555.12850 222.3
[M+H-H2O]+ 499.16260 213.0
[M+HCOO]- 561.16354 227.0
[M+CH3COO]- 575.17919 227.3
[M+Na-2H]- 537.14001 219.2
[M]+ 516.16479 228.7
[M]- 516.16589 228.7
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.