CID 3001564

Nsc623093

Structural Information

Molecular Formula
C25H17F3N6O2S3
SMILES
C1=CC=C(C=C1)NC(=S)N2C(=O)C(=NN(C2=S)C(=S)NC3=CC=CC=C3)C4=CC=CC=C4NC(=O)C(F)(F)F
InChI
InChI=1S/C25H17F3N6O2S3/c26-25(27,28)21(36)31-18-14-8-7-13-17(18)19-20(35)33(22(37)29-15-9-3-1-4-10-15)24(39)34(32-19)23(38)30-16-11-5-2-6-12-16/h1-14H,(H,29,37)(H,30,38)(H,31,36)
InChIKey
XUXMPNJLGQRKNN-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.05273 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.06001 223.9
[M+Na]+ 609.04195 230.6
[M-H]- 585.04545 226.6
[M+NH4]+ 604.08655 222.7
[M+K]+ 625.01589 217.1
[M+H-H2O]+ 569.04999 211.6
[M+HCOO]- 631.05093 224.1
[M+CH3COO]- 645.06658 226.9
[M+Na-2H]- 607.02740 226.0
[M]+ 586.05218 219.4
[M]- 586.05328 219.4
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.