CID 3079915

126684-58-0

Structural Information

Molecular Formula
C20H19ClN2S
SMILES
C1CCC2=C(C1)C3=C(S2)N4C=CC=C4C(NC3)C5=CC=CC=C5Cl
InChI
InChI=1S/C20H19ClN2S/c21-16-8-3-1-7-14(16)19-17-9-5-11-23(17)20-15(12-22-19)13-6-2-4-10-18(13)24-20/h1,3,5,7-9,11,19,22H,2,4,6,10,12H2
InChIKey
HHLSMLYHOZSICX-UHFFFAOYSA-N
Compound name
7-(2-chlorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.09573 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10301 180.3
[M+Na]+ 377.08495 193.5
[M+NH4]+ 372.12955 190.4
[M+K]+ 393.05889 186.4
[M-H]- 353.08845 185.1
[M+Na-2H]- 375.07040 185.5
[M]+ 354.09518 184.5
[M]- 354.09628 184.5
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.