CID 394551

Nsc698096

Structural Information

Molecular Formula
C21H18FNO2S2
SMILES
C1CSC(SC1)(C2=CC=CC=C2F)C3=C(C(=O)C3=O)NCC4=CC=CC=C4
InChI
InChI=1S/C21H18FNO2S2/c22-16-10-5-4-9-15(16)21(26-11-6-12-27-21)17-18(20(25)19(17)24)23-13-14-7-2-1-3-8-14/h1-5,7-10,23H,6,11-13H2
InChIKey
LUHATEJTDANQAJ-UHFFFAOYSA-N
Compound name
3-(benzylamino)-4-[2-(2-fluorophenyl)-1,3-dithian-2-yl]cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.0763 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.08358 182.6
[M+Na]+ 422.06552 187.7
[M-H]- 398.06902 191.7
[M+NH4]+ 417.11012 188.7
[M+K]+ 438.03946 183.3
[M+H-H2O]+ 382.07356 166.4
[M+HCOO]- 444.07450 192.7
[M+CH3COO]- 458.09015 190.8
[M+Na-2H]- 420.05097 182.9
[M]+ 399.07575 190.0
[M]- 399.07685 190.0
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.