CID 135493580

Dtxsid801028740

Structural Information

Molecular Formula
C14H14F3N5O4S
SMILES
CC1=NC(=NC(=O)N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F
InChI
InChI=1S/C14H14F3N5O4S/c1-8-18-11(20-12(23)19-8)21-13(24)22-27(25,26)10-5-3-2-4-9(10)6-7-14(15,16)17/h2-5H,6-7H2,1H3,(H3,18,19,20,21,22,23,24)
InChIKey
IRTSSKZJZPPPHZ-UHFFFAOYSA-N
Compound name
1-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

405.07187 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.07915 187.2
[M+Na]+ 428.06109 195.2
[M-H]- 404.06459 185.3
[M+NH4]+ 423.10569 192.9
[M+K]+ 444.03503 188.7
[M+H-H2O]+ 388.06913 175.7
[M+HCOO]- 450.07007 197.0
[M+CH3COO]- 464.08572 218.5
[M+Na-2H]- 426.04654 191.0
[M]+ 405.07132 185.2
[M]- 405.07242 185.2
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.