CID 139594990

Dtxsid001027817

Structural Information

Molecular Formula
C18H22ClN3O4
SMILES
CC(C1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C(=O)O)C)O
InChI
InChI=1S/C18H22ClN3O4/c1-10(23)14-13(19)15(22(4)21-14)16(24)20-9-11-5-7-12(8-6-11)18(2,3)17(25)26/h5-8,10,23H,9H2,1-4H3,(H,20,24)(H,25,26)
InChIKey
FWSYKXGGHVCDAB-UHFFFAOYSA-N
Compound name
2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

379.12988 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.137156 187.7
[M+Na]+ 402.119098 194.5
[M-H]- 378.122604 190.1
[M+NH4]+ 397.163703 198.1
[M+K]+ 418.093038 189.9
[M+H-H2O]+ 362.127140 180.7
[M+HCOO]- 424.128081 199.0
[M+CH3COO]- 438.143731 217.0
[M+Na-2H]- 400.104546 185.6
[M]+ 379.12933142 191.2
[M]- 379.13042858 191.2
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.