CID 371689

Nsc646133

Structural Information

Molecular Formula
C14H9F2N3S
SMILES
C1C2=NC3=C(N2C(S1)C4=C(C=CC=C4F)F)C=CC=N3
InChI
InChI=1S/C14H9F2N3S/c15-8-3-1-4-9(16)12(8)14-19-10-5-2-6-17-13(10)18-11(19)7-20-14/h1-6,14H,7H2
InChIKey
PLJMKMIPZPJIID-UHFFFAOYSA-N
Compound name
3-(2,6-difluorophenyl)-4-thia-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.04852 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05580 159.4
[M+Na]+ 312.03774 173.7
[M-H]- 288.04124 163.6
[M+NH4]+ 307.08234 178.3
[M+K]+ 328.01168 167.2
[M+H-H2O]+ 272.04578 150.8
[M+HCOO]- 334.04672 174.6
[M+CH3COO]- 348.06237 172.3
[M+Na-2H]- 310.02319 160.4
[M]+ 289.04797 162.1
[M]- 289.04907 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.