CID 53040

Aspirin isopropylantipyrine

Structural Information

Molecular Formula
C23H25N3O4
SMILES
CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CNC(=O)C3=CC=CC=C3CC(=O)O
InChI
InChI=1S/C23H25N3O4/c1-15(2)21-19(25(3)26(23(21)30)17-10-5-4-6-11-17)14-24-22(29)18-12-8-7-9-16(18)13-20(27)28/h4-12,15H,13-14H2,1-3H3,(H,24,29)(H,27,28)
InChIKey
XKKOTFPJTLHMJF-UHFFFAOYSA-N
Compound name
2-[2-[(2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazol-3-yl)methylcarbamoyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

407.1845 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19178 198.8
[M+Na]+ 430.17372 210.4
[M+NH4]+ 425.21832 202.7
[M+K]+ 446.14766 207.2
[M-H]- 406.17722 201.6
[M+Na-2H]- 428.15917 204.4
[M]+ 407.18395 200.9
[M]- 407.18505 200.9
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.