CID 52999

Metsulfuron-methyl

Structural Information

Molecular Formula
C14H15N5O6S
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
InChI
InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
InChIKey
RSMUVYRMZCOLBH-UHFFFAOYSA-N
Compound name
methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

426
References

30888
Patents

381.0743 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08158 183.8
[M+Na]+ 404.06352 191.0
[M-H]- 380.06702 187.4
[M+NH4]+ 399.10812 191.0
[M+K]+ 420.03746 188.2
[M+H-H2O]+ 364.07156 174.2
[M+HCOO]- 426.07250 199.3
[M+CH3COO]- 440.08815 217.7
[M+Na-2H]- 402.04897 188.1
[M]+ 381.07375 189.6
[M]- 381.07485 189.6
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