CID 135450287

Brn 4271171

Structural Information

Molecular Formula
C13H7FN4OS3
SMILES
C1=CC(=CC=C1CSC2=NSC3=C2C4=C(S3)C(=O)NN=N4)F
InChI
InChI=1S/C13H7FN4OS3/c14-7-3-1-6(2-4-7)5-20-12-8-9-10(11(19)16-18-15-9)21-13(8)22-17-12/h1-4H,5H2,(H,15,16,19)
InChIKey
ROYBWBWAQIPQEJ-UHFFFAOYSA-N
Compound name
3-[(4-fluorophenyl)methylsulfanyl]-5,7-dithia-4,10,11,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.9766 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.98388 167.0
[M+Na]+ 372.96582 184.6
[M-H]- 348.96932 170.2
[M+NH4]+ 368.01042 182.4
[M+K]+ 388.93976 175.5
[M+H-H2O]+ 332.97386 162.8
[M+HCOO]- 394.97480 174.1
[M+CH3COO]- 408.99045 178.9
[M+Na-2H]- 370.95127 168.7
[M]+ 349.97605 173.8
[M]- 349.97715 173.8
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.