CID 146170675

Metazachlor 3-mercaptolactic acid conjugate sulfoxide

Structural Information

Molecular Formula
C17H21N3O5S
SMILES
CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CS(=O)CC(C(=O)O)O
InChI
InChI=1S/C17H21N3O5S/c1-12-5-3-6-13(2)16(12)20(11-19-8-4-7-18-19)15(22)10-26(25)9-14(21)17(23)24/h3-8,14,21H,9-11H2,1-2H3,(H,23,24)
InChIKey
RTFJGJZKLFURCR-UHFFFAOYSA-N
Compound name
3-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinyl-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

379.12018 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12746 186.9
[M+Na]+ 402.10940 191.2
[M-H]- 378.11290 189.9
[M+NH4]+ 397.15400 196.7
[M+K]+ 418.08334 188.9
[M+H-H2O]+ 362.11744 178.7
[M+HCOO]- 424.11838 199.4
[M+CH3COO]- 438.13403 216.6
[M+Na-2H]- 400.09485 182.5
[M]+ 379.11963 191.3
[M]- 379.12073 191.3
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

No patent data available for this compound.