CID 146033611

Dtxsid101028268

Structural Information

Molecular Formula
C9H9F3N4O3S
SMILES
C1=CC=C(C(=C1)C(F)(F)F)S(=O)(=O)NC(=O)N=C(N)N
InChI
InChI=1S/C9H9F3N4O3S/c10-9(11,12)5-3-1-2-4-6(5)20(18,19)16-8(17)15-7(13)14/h1-4H,(H5,13,14,15,16,17)
InChIKey
VPHWAXAVJXQLJQ-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

310.03476 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04204 159.6
[M+Na]+ 333.02398 165.8
[M-H]- 309.02748 159.5
[M+NH4]+ 328.06858 173.1
[M+K]+ 348.99792 162.6
[M+H-H2O]+ 293.03202 149.7
[M+HCOO]- 355.03296 175.7
[M+CH3COO]- 369.04861 208.8
[M+Na-2H]- 331.00943 162.4
[M]+ 310.03421 153.8
[M]- 310.03531 153.8
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.