CID 36053

4-(p-carbethoxyaminobenzamido)antipyrine

Structural Information

Molecular Formula
C21H22N4O4
SMILES
CCOC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C
InChI
InChI=1S/C21H22N4O4/c1-4-29-21(28)22-16-12-10-15(11-13-16)19(26)23-18-14(2)24(3)25(20(18)27)17-8-6-5-7-9-17/h5-13H,4H2,1-3H3,(H,22,28)(H,23,26)
InChIKey
VKDKWGIVULSQSU-UHFFFAOYSA-N
Compound name
ethyl N-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.1641 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.171376 193.7
[M+Na]+ 417.153318 200.7
[M-H]- 393.156824 202.0
[M+NH4]+ 412.197923 203.3
[M+K]+ 433.127258 196.5
[M+H-H2O]+ 377.161360 183.1
[M+HCOO]- 439.162301 216.4
[M+CH3COO]- 453.177951 226.2
[M+Na-2H]- 415.138766 193.4
[M]+ 394.16355142 197.0
[M]- 394.16464858 197.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.