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]+ 339.07332 168.3
[M+Na]+ 361.05526 173.6
[M-H]- 337.05876 167.8
[M+NH4]+ 356.09986 180.6
[M+K]+ 377.02920 170.0
[M+H-H2O]+ 321.06330 158.0
[M+HCOO]- 383.06424 183.8
[M+CH3COO]- 397.07989 214.8
[M+Na-2H]- 359.04071 170.2
[M]+ 338.06549 163.2
[M]- 338.06659 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.