CID 11409499

Mesosulfuron-methyl

Structural Information

Molecular Formula
C17H21N5O9S2
SMILES
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)OC)OC
InChI
InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
InChIKey
NIFKBBMCXCMCAO-UHFFFAOYSA-N
Compound name
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

36
References

11076
Patents

503.07806 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.08534 208.9
[M+Na]+ 526.06728 212.5
[M-H]- 502.07078 211.9
[M+NH4]+ 521.11188 211.4
[M+K]+ 542.04122 209.5
[M+H-H2O]+ 486.07532 199.2
[M+HCOO]- 548.07626 219.0
[M+CH3COO]- 562.09191 240.3
[M+Na-2H]- 524.05273 214.4
[M]+ 503.07751 216.8
[M]- 503.07861 216.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.