CID 3004557

Nsc658335

Structural Information

Molecular Formula
C12H11F3N4O2S
SMILES
C1=CC(=CC(=C1)NC(=S)NC=C(C(=O)N)C(=O)N)C(F)(F)F
InChI
InChI=1S/C12H11F3N4O2S/c13-12(14,15)6-2-1-3-7(4-6)19-11(22)18-5-8(9(16)20)10(17)21/h1-5H,(H2,16,20)(H2,17,21)(H2,18,19,22)
InChIKey
IISLRVXGWWTVGO-UHFFFAOYSA-N
Compound name
2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.05548 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06276 169.3
[M+Na]+ 355.04470 173.1
[M-H]- 331.04820 167.2
[M+NH4]+ 350.08930 180.9
[M+K]+ 371.01864 168.6
[M+H-H2O]+ 315.05274 159.1
[M+HCOO]- 377.05368 182.3
[M+CH3COO]- 391.06933 214.7
[M+Na-2H]- 353.03015 166.8
[M]+ 332.05493 160.8
[M]- 332.05603 160.8
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.