CID 383501

Nsc671886

Structural Information

Molecular Formula
C18H6F4N2OS
SMILES
C1=CC2=C3C(=C1)N=C4N(C3=CC=C2)C(=O)C5=C(C(=C(C(=C5S4)F)F)F)F
InChI
InChI=1S/C18H6F4N2OS/c19-12-11-16(15(22)14(21)13(12)20)26-18-23-8-5-1-3-7-4-2-6-9(10(7)8)24(18)17(11)25/h1-6H
InChIKey
FCZWHJVDSRONKF-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrafluoro-10-thia-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,11,13,15,17(21),18-nonaen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.0137 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02098 180.5
[M+Na]+ 397.00292 194.4
[M-H]- 373.00642 179.8
[M+NH4]+ 392.04752 195.2
[M+K]+ 412.97686 185.4
[M+H-H2O]+ 357.01096 167.9
[M+HCOO]- 419.01190 186.3
[M+CH3COO]- 433.02755 189.7
[M+Na-2H]- 394.98837 184.0
[M]+ 374.01315 180.7
[M]- 374.01425 180.7
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.