CID 406099

Nsc724042

Structural Information

Molecular Formula
C14H13ClN4O4
SMILES
CC(=O)NNC(=O)C1=NN(C=C1OC(=O)C)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H13ClN4O4/c1-8(20)16-17-14(22)13-12(23-9(2)21)7-19(18-13)11-5-3-10(15)4-6-11/h3-7H,1-2H3,(H,16,20)(H,17,22)
InChIKey
MPJIEKGYLDJUBW-UHFFFAOYSA-N
Compound name
[3-(acetamidocarbamoyl)-1-(4-chlorophenyl)pyrazol-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.06253 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06981 173.9
[M+Na]+ 359.05175 181.8
[M-H]- 335.05525 179.0
[M+NH4]+ 354.09635 186.9
[M+K]+ 375.02569 178.4
[M+H-H2O]+ 319.05979 165.7
[M+HCOO]- 381.06073 192.4
[M+CH3COO]- 395.07638 210.5
[M+Na-2H]- 357.03720 174.7
[M]+ 336.06198 178.1
[M]- 336.06308 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

No patent data available for this compound.