CID 146031873

Dtxsid201028742

Structural Information

Molecular Formula
C11H13F3N4O3S
SMILES
C1=CC=C(C(=C1)CCC(F)(F)F)S(=O)(=O)NC(=O)N=C(N)N
InChI
InChI=1S/C11H13F3N4O3S/c12-11(13,14)6-5-7-3-1-2-4-8(7)22(20,21)18-10(19)17-9(15)16/h1-4H,5-6H2,(H5,15,16,17,18,19)
InChIKey
JWTNDJFRSJOTRB-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

338.06604 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.073316 168.3
[M+Na]+ 361.055258 173.6
[M-H]- 337.058764 167.8
[M+NH4]+ 356.099863 180.6
[M+K]+ 377.029198 170.0
[M+H-H2O]+ 321.063300 158.0
[M+HCOO]- 383.064241 183.8
[M+CH3COO]- 397.079891 214.8
[M+Na-2H]- 359.040706 170.2
[M]+ 338.06549142 163.2
[M]- 338.06658858 163.2
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.