CID 101525

Primisulfuron-methyl

Structural Information

Molecular Formula
C15H12F4N4O7S
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F
InChI
InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25)
InChIKey
ZTYVMAQSHCZXLF-UHFFFAOYSA-N
Compound name
methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2
References

13778
Patents

468.0363 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.04358 193.0
[M+Na]+ 491.02552 198.7
[M-H]- 467.02902 192.0
[M+NH4]+ 486.07012 197.3
[M+K]+ 506.99946 196.4
[M+H-H2O]+ 451.03356 180.0
[M+HCOO]- 513.03450 203.5
[M+CH3COO]- 527.05015 232.4
[M+Na-2H]- 489.01097 193.4
[M]+ 468.03575 194.7
[M]- 468.03685 194.7
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