CID 91763

Halosulfuron-methyl

Structural Information

Molecular Formula
C13H15ClN6O7S
SMILES
CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
InChI
InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)
InChIKey
FMGZEUWROYGLAY-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

15
References

15724
Patents

434.04114 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.04842 191.4
[M+Na]+ 457.03036 200.5
[M-H]- 433.03386 195.2
[M+NH4]+ 452.07496 198.5
[M+K]+ 473.00430 197.9
[M+H-H2O]+ 417.03840 183.5
[M+HCOO]- 479.03934 202.5
[M+CH3COO]- 493.05499 225.8
[M+Na-2H]- 455.01581 192.7
[M]+ 434.04059 202.2
[M]- 434.04169 202.2
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