CID 139595867

Dtxsid901028743

Structural Information

Molecular Formula
C12H14F3N5O4S
SMILES
C1=CC=C(C(=C1)CCC(F)(F)F)S(=O)(=O)NC(=O)NC(=N)NC(=O)N
InChI
InChI=1S/C12H14F3N5O4S/c13-12(14,15)6-5-7-3-1-2-4-8(7)25(23,24)20-11(22)19-9(16)18-10(17)21/h1-4H,5-6H2,(H6,16,17,18,19,20,21,22)
InChIKey
LBFDCCZLYFPCDE-UHFFFAOYSA-N
Compound name
1-(N-carbamoylcarbamimidoyl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

381.07187 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.079146 176.4
[M+Na]+ 404.061088 179.7
[M-H]- 380.064594 174.8
[M+NH4]+ 399.105693 186.0
[M+K]+ 420.035028 176.4
[M+H-H2O]+ 364.069130 165.8
[M+HCOO]- 426.070071 191.1
[M+CH3COO]- 440.085721 222.7
[M+Na-2H]- 402.046536 178.6
[M]+ 381.07132142 170.0
[M]- 381.07241858 170.0
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.