CID 153909

Tribenuron-methyl

Structural Information

Molecular Formula

C₁₅H₁₇N₅O₆S

SMILES

CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC

InChI

InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)

InChIKey

VLCQZHSMCYCDJL-UHFFFAOYSA-N

Compound name

methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 419
References: 25911
Patents: 395.08997 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	396.097246	187.3
[M+Na]+	418.079188	194.2
[M-H]-	394.082694	192.2
[M+NH4]+	413.123793	194.5
[M+K]+	434.053128	192.6
[M+H-H2O]+	378.087230	177.5
[M+HCOO]-	440.088171	203.0
[M+CH3COO]-	454.103821	223.7
[M+Na-2H]-	416.064636	190.7
[M]+	395.08942142	194.7
[M]-	395.09051858	194.7

Literature stripe

literature stripe

Patent stripe

patents stripe