CID 73282

Triasulfuron

Structural Information

Molecular Formula
C14H16ClN5O5S
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl
InChI
InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
InChIKey
XOPFESVZMSQIKC-UHFFFAOYSA-N
Compound name
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

51
References

28630
Patents

401.05606 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.06334 186.2
[M+Na]+ 424.04528 194.2
[M-H]- 400.04878 189.6
[M+NH4]+ 419.08988 193.7
[M+K]+ 440.01922 189.4
[M+H-H2O]+ 384.05332 177.1
[M+HCOO]- 446.05426 197.8
[M+CH3COO]- 460.06991 219.4
[M+Na-2H]- 422.03073 190.9
[M]+ 401.05551 193.9
[M]- 401.05661 193.9
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