CID 73674

Thifensulfuron-methyl

Structural Information

Molecular Formula
C12H13N5O6S2
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC
InChI
InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
InChIKey
AHTPATJNIAFOLR-UHFFFAOYSA-N
Compound name
methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

14
References

19003
Patents

387.03073 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.03801 183.8
[M+Na]+ 410.01995 191.6
[M-H]- 386.02345 187.4
[M+NH4]+ 405.06455 193.0
[M+K]+ 425.99389 187.9
[M+H-H2O]+ 370.02799 176.0
[M+HCOO]- 432.02893 195.4
[M+CH3COO]- 446.04458 215.6
[M+Na-2H]- 408.00540 185.6
[M]+ 387.03018 190.5
[M]- 387.03128 190.5
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