CID 91729

Thifensulfuron

Structural Information

Molecular Formula
C11H11N5O6S2
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)O
InChI
InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)
InChIKey
LOQQVLXUKHKNIA-UHFFFAOYSA-N
Compound name
3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

19656
Patents

373.01508 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.02236 179.1
[M+Na]+ 396.00430 186.7
[M-H]- 372.00780 181.4
[M+NH4]+ 391.04890 188.0
[M+K]+ 411.97824 182.4
[M+H-H2O]+ 356.01234 171.7
[M+HCOO]- 418.01328 189.4
[M+CH3COO]- 432.02893 211.3
[M+Na-2H]- 393.98975 180.9
[M]+ 373.01453 183.7
[M]- 373.01563 183.7
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