CID 139291839

Metazachlor bh 479-9

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CS(=O)CC(=O)O
InChI
InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKey
DYCHUHSHQIYFAI-UHFFFAOYSA-N
Compound name
2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

349.10962 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11690 179.4
[M+Na]+ 372.09884 187.9
[M+NH4]+ 367.14344 183.7
[M+K]+ 388.07278 184.6
[M-H]- 348.10234 179.6
[M+Na-2H]- 370.08429 183.0
[M]+ 349.10907 180.6
[M]- 349.11017 180.6
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

No patent data available for this compound.