CID 1995931

586994-97-0

Structural Information

Molecular Formula
C27H20ClN3O2S2
SMILES
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)NC4=CC=CC5=CC=CC=C54)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C27H20ClN3O2S2/c28-17-11-13-18(14-12-17)31-26(33)24-20-8-4-10-22(20)35-25(24)30-27(31)34-15-23(32)29-21-9-3-6-16-5-1-2-7-19(16)21/h1-3,5-7,9,11-14H,4,8,10,15H2,(H,29,32)
InChIKey
XVGOSWHOGJCLLB-UHFFFAOYSA-N
Compound name
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-naphthalen-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.06854 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.07582 218.4
[M+Na]+ 540.05776 230.3
[M-H]- 516.06126 229.1
[M+NH4]+ 535.10236 230.6
[M+K]+ 556.03170 221.6
[M+H-H2O]+ 500.06580 212.3
[M+HCOO]- 562.06674 224.9
[M+CH3COO]- 576.08239 227.2
[M+Na-2H]- 538.04321 218.1
[M]+ 517.06799 227.6
[M]- 517.06909 227.6
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.