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]+ 382.07915 176.4
[M+Na]+ 404.06109 179.7
[M-H]- 380.06459 174.8
[M+NH4]+ 399.10569 186.0
[M+K]+ 420.03503 176.4
[M+H-H2O]+ 364.06913 165.8
[M+HCOO]- 426.07007 191.1
[M+CH3COO]- 440.08572 222.7
[M+Na-2H]- 402.04654 178.6
[M]+ 381.07132 170.0
[M]- 381.07242 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.