CID 11990852

Propyrisulfuron

Structural Information

Molecular Formula
C16H18ClN7O5S
SMILES
CCCC1=NN2C(=NC(=C2S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC)Cl)C=C1
InChI
InChI=1S/C16H18ClN7O5S/c1-4-5-9-6-7-10-18-13(17)14(24(10)22-9)30(26,27)23-16(25)21-15-19-11(28-2)8-12(20-15)29-3/h6-8H,4-5H2,1-3H3,(H2,19,20,21,23,25)
InChIKey
PYCINWWWERDNKE-UHFFFAOYSA-N
Compound name
1-(2-chloro-6-propylimidazo[1,2-b]pyridazin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

9277
Patents

455.07785 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.08513 201.5
[M+Na]+ 478.06707 212.3
[M-H]- 454.07057 204.9
[M+NH4]+ 473.11167 207.6
[M+K]+ 494.04101 207.0
[M+H-H2O]+ 438.07511 192.7
[M+HCOO]- 500.07605 211.7
[M+CH3COO]- 514.09170 230.7
[M+Na-2H]- 476.05252 205.7
[M]+ 455.07730 212.7
[M]- 455.07840 212.7
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