CID 3076790

132418-53-2

Structural Information

Molecular Formula
C24H21ClN6OS2
SMILES
CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NCC5=CC=CO5)C(=NC2)C6=CC=CC=C6Cl
InChI
InChI=1S/C24H21ClN6OS2/c1-14-28-29-20-12-26-22(16-6-2-3-7-18(16)25)21-17-8-9-30(13-19(17)34-23(21)31(14)20)24(33)27-11-15-5-4-10-32-15/h2-7,10H,8-9,11-13H2,1H3,(H,27,33)
InChIKey
XLVFRZJXIMWQDP-UHFFFAOYSA-N
Compound name
9-(2-chlorophenyl)-N-(furan-2-ylmethyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.09067 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.09795 216.9
[M+Na]+ 531.07989 229.7
[M+NH4]+ 526.12449 224.0
[M+K]+ 547.05383 224.0
[M-H]- 507.08339 222.8
[M+Na-2H]- 529.06534 220.6
[M]+ 508.09012 221.6
[M]- 508.09122 221.6
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.