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-5-ethyl-2-methylpyrazole-3-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]+ 364.14226 186.2
[M+Na]+ 386.12420 194.1
[M-H]- 362.12770 189.8
[M+NH4]+ 381.16880 198.2
[M+K]+ 402.09814 188.8
[M+H-H2O]+ 346.13224 178.8
[M+HCOO]- 408.13318 199.7
[M+CH3COO]- 422.14883 216.1
[M+Na-2H]- 384.10965 185.3
[M]+ 363.13443 190.7
[M]- 363.13553 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.