CID 86290102

Metazachlor esa

Structural Information

Molecular Formula
C14H17N3O4S
SMILES
CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CS(=O)(=O)O
InChI
InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)
InChIKey
IPVCSECPEVHQOV-UHFFFAOYSA-N
Compound name
2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

13
Patents

323.09396 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10124 173.2
[M+Na]+ 346.08318 180.9
[M-H]- 322.08668 178.1
[M+NH4]+ 341.12778 186.6
[M+K]+ 362.05712 178.1
[M+H-H2O]+ 306.09122 165.4
[M+HCOO]- 368.09216 189.4
[M+CH3COO]- 382.10781 205.5
[M+Na-2H]- 344.06863 174.1
[M]+ 323.09341 178.1
[M]- 323.09451 178.1
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