CID 384937

Nsc675759

Structural Information

Molecular Formula
C18H14ClN3OS2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C4N(C3=O)N=C(CS4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C18H14ClN3OS2/c19-11-7-5-10(6-8-11)13-9-24-18-20-16-15(17(23)22(18)21-13)12-3-1-2-4-14(12)25-16/h5-8H,1-4,9H2
InChIKey
RCNXFXIFFRKWOE-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-4,17-dithia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.02667 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.03395 181.2
[M+Na]+ 410.01589 194.4
[M-H]- 386.01939 186.8
[M+NH4]+ 405.06049 196.0
[M+K]+ 425.98983 186.1
[M+H-H2O]+ 370.02393 174.7
[M+HCOO]- 432.02487 184.0
[M+CH3COO]- 446.04052 191.4
[M+Na-2H]- 408.00134 183.8
[M]+ 387.02612 186.3
[M]- 387.02722 186.3
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.