CID 91751

Prosulfuron

Structural Information

Molecular Formula
C15H16F3N5O4S
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F
InChI
InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
InChIKey
LTUNNEGNEKBSEH-UHFFFAOYSA-N
Compound name
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

18
References

26711
Patents

419.08752 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09480 191.9
[M+Na]+ 442.07674 199.7
[M-H]- 418.08024 191.3
[M+NH4]+ 437.12134 197.8
[M+K]+ 458.05068 194.4
[M+H-H2O]+ 402.08478 179.8
[M+HCOO]- 464.08572 202.8
[M+CH3COO]- 478.10137 224.3
[M+Na-2H]- 440.06219 195.7
[M]+ 419.08697 192.7
[M]- 419.08807 192.7
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

patents stripe