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

2
Patents

407.1845 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.191776 197.9
[M+Na]+ 430.173718 204.1
[M-H]- 406.177224 204.6
[M+NH4]+ 425.218323 206.4
[M+K]+ 446.147658 199.3
[M+H-H2O]+ 390.181760 187.9
[M+HCOO]- 452.182701 216.5
[M+CH3COO]- 466.198351 226.8
[M+Na-2H]- 428.159166 194.5
[M]+ 407.18395142 200.4
[M]- 407.18504858 200.4
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

patents stripe