CID 86414

Halosulfuron

Structural Information

Molecular Formula
C12H13ClN6O7S
SMILES
CN1C(=C(C(=N1)Cl)C(=O)O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
InChI
InChI=1S/C12H13ClN6O7S/c1-19-9(7(10(20)21)8(13)17-19)27(23,24)18-12(22)16-11-14-5(25-2)4-6(15-11)26-3/h4H,1-3H3,(H,20,21)(H2,14,15,16,18,22)
InChIKey
LXKOADMMGWXPJQ-UHFFFAOYSA-N
Compound name
3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

16984
Patents

420.02548 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.03276 186.9
[M+Na]+ 443.01470 195.8
[M-H]- 419.01820 189.5
[M+NH4]+ 438.05930 193.7
[M+K]+ 458.98864 192.7
[M+H-H2O]+ 403.02274 179.4
[M+HCOO]- 465.02368 196.7
[M+CH3COO]- 479.03933 221.5
[M+Na-2H]- 441.00015 188.2
[M]+ 420.02493 195.6
[M]- 420.02603 195.6
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