CID 91750

Pyrazosulfuron-ethyl

Structural Information

Molecular Formula
C14H18N6O7S
SMILES
CCOC(=O)C1=C(N(N=C1)C)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
InChI
InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)
InChIKey
BGNQYGRXEXDAIQ-UHFFFAOYSA-N
Compound name
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

29
References

35962
Patents

414.09576 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10304 190.8
[M+Na]+ 437.08498 198.3
[M-H]- 413.08848 193.9
[M+NH4]+ 432.12958 197.4
[M+K]+ 453.05892 196.5
[M+H-H2O]+ 397.09302 181.8
[M+HCOO]- 459.09396 206.1
[M+CH3COO]- 473.10961 223.8
[M+Na-2H]- 435.07043 192.6
[M]+ 414.09521 199.6
[M]- 414.09631 199.6
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