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-5-(1-hydroxyethyl)-2-methylpyrazole-3-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]+ 380.13716 187.7
[M+Na]+ 402.11910 194.5
[M-H]- 378.12260 190.1
[M+NH4]+ 397.16370 198.1
[M+K]+ 418.09304 189.9
[M+H-H2O]+ 362.12714 180.7
[M+HCOO]- 424.12808 199.0
[M+CH3COO]- 438.14373 217.0
[M+Na-2H]- 400.10455 185.6
[M]+ 379.12933 191.2
[M]- 379.13043 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.