CID 139598008

Dtxsid301027816

Structural Information

Molecular Formula
C18H22ClN3O3
SMILES
CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C(=O)O)C
InChI
InChI=1S/C18H22ClN3O3/c1-5-13-14(19)15(22(4)21-13)16(23)20-10-11-6-8-12(9-7-11)18(2,3)17(24)25/h6-9H,5,10H2,1-4H3,(H,20,23)(H,24,25)
InChIKey
YISVBMLWWYJBHG-UHFFFAOYSA-N
Compound name
2-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

363.13498 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.142256 186.2
[M+Na]+ 386.124198 194.1
[M-H]- 362.127704 189.8
[M+NH4]+ 381.168803 198.2
[M+K]+ 402.098138 188.8
[M+H-H2O]+ 346.132240 178.8
[M+HCOO]- 408.133181 199.7
[M+CH3COO]- 422.148831 216.1
[M+Na-2H]- 384.109646 185.3
[M]+ 363.13443142 190.7
[M]- 363.13552858 190.7
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.