CID 369892

Nsc642087

Structural Information

Molecular Formula
C14H10FN3S
SMILES
C1C2=NC3=C(N2C(S1)C4=CC=CC=C4F)C=CC=N3
InChI
InChI=1S/C14H10FN3S/c15-10-5-2-1-4-9(10)14-18-11-6-3-7-16-13(11)17-12(18)8-19-14/h1-7,14H,8H2
InChIKey
PRVFZQQNVZYODK-UHFFFAOYSA-N
Compound name
3-(2-fluorophenyl)-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

271.05795 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06523 156.6
[M+Na]+ 294.04717 170.1
[M-H]- 270.05067 161.8
[M+NH4]+ 289.09177 176.0
[M+K]+ 310.02111 164.1
[M+H-H2O]+ 254.05521 148.7
[M+HCOO]- 316.05615 172.9
[M+CH3COO]- 330.07180 169.7
[M+Na-2H]- 292.03262 158.8
[M]+ 271.05740 159.8
[M]- 271.05850 159.8
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.