CID 177546080

O-methylcarboxy-chlorsulfuron

Structural Information

Molecular Formula
C14H14ClN5O6S
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC=C2Cl)C(=O)OC
InChI
InChI=1S/C14H14ClN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-8(11(21)25-2)5-4-6-9(10)15/h4-6H,1-3H3,(H2,16,17,18,19,20,22)
InChIKey
FMZDEBLFQPQXKF-UHFFFAOYSA-N
Compound name
methyl 3-chloro-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

415.03534 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.04262 187.8
[M+Na]+ 438.02456 196.3
[M-H]- 414.02806 191.9
[M+NH4]+ 433.06916 194.9
[M+K]+ 453.99850 192.4
[M+H-H2O]+ 398.03260 179.3
[M+HCOO]- 460.03354 198.9
[M+CH3COO]- 474.04919 222.6
[M+Na-2H]- 436.01001 191.3
[M]+ 415.03479 196.1
[M]- 415.03589 196.1
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

No patent data available for this compound.