CID 3077796

Brn 4271133

Structural Information

Molecular Formula
C13H6ClFN4S3
SMILES
C1=CC(=CC=C1CSC2=C3C4=C(C(=NN=N4)Cl)SC3=NS2)F
InChI
InChI=1S/C13H6ClFN4S3/c14-11-10-9(16-19-17-11)8-12(21-10)18-22-13(8)20-5-6-1-3-7(15)4-2-6/h1-4H,5H2
InChIKey
JCUVGEYPMVQRHD-UHFFFAOYSA-N
Compound name
9-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4,7-dithia-5,10,11,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.94272 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.95000 169.7
[M+Na]+ 390.93194 188.1
[M-H]- 366.93544 174.2
[M+NH4]+ 385.97654 186.0
[M+K]+ 406.90588 179.3
[M+H-H2O]+ 350.93998 165.3
[M+HCOO]- 412.94092 173.3
[M+CH3COO]- 426.95657 182.0
[M+Na-2H]- 388.91739 170.7
[M]+ 367.94217 178.9
[M]- 367.94327 178.9
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.