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]+ 517.172616 219.5
[M+Na]+ 539.154558 230.6
[M-H]- 515.158064 226.4
[M+NH4]+ 534.199163 230.8
[M+K]+ 555.128498 222.3
[M+H-H2O]+ 499.162600 213.0
[M+HCOO]- 561.163541 227.0
[M+CH3COO]- 575.179191 227.3
[M+Na-2H]- 537.140006 219.2
[M]+ 516.16479142 228.7
[M]- 516.16588858 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.