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 218.5
[M+Na]+ 531.07989 231.5
[M-H]- 507.08339 228.7
[M+NH4]+ 526.12449 228.2
[M+K]+ 547.05383 228.2
[M+H-H2O]+ 491.08793 211.2
[M+HCOO]- 553.08887 221.8
[M+CH3COO]- 567.10452 226.7
[M+Na-2H]- 529.06534 213.3
[M]+ 508.09012 224.0
[M]- 508.09122 224.0
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.