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]+ 395.17138 193.7
[M+Na]+ 417.15332 200.7
[M-H]- 393.15682 202.0
[M+NH4]+ 412.19792 203.3
[M+K]+ 433.12726 196.5
[M+H-H2O]+ 377.16136 183.1
[M+HCOO]- 439.16230 216.4
[M+CH3COO]- 453.17795 226.2
[M+Na-2H]- 415.13877 193.4
[M]+ 394.16355 197.0
[M]- 394.16465 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.