CID 52998

Sulfometuron

Structural Information

Molecular Formula
C14H14N4O5S
SMILES
CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)
InChIKey
FZMKKCQHDROFNI-UHFFFAOYSA-N
Compound name
2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

16342
Patents

350.06848 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07576 177.1
[M+Na]+ 373.05770 184.1
[M-H]- 349.06120 180.5
[M+NH4]+ 368.10230 186.2
[M+K]+ 389.03164 180.1
[M+H-H2O]+ 333.06574 168.4
[M+HCOO]- 395.06668 192.2
[M+CH3COO]- 409.08233 211.1
[M+Na-2H]- 371.04315 180.5
[M]+ 350.06793 179.4
[M]- 350.06903 179.4
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