CID 2910268

378222-42-5

Structural Information

Molecular Formula
C21H24N2O4S
SMILES
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)C2=CC=CS2)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H24N2O4S/c1-22(2)11-5-12-23-18(14-7-9-15(27-3)10-8-14)17(20(25)21(23)26)19(24)16-6-4-13-28-16/h4,6-10,13,18,25H,5,11-12H2,1-3H3
InChIKey
VPHXNKREYYLFFS-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1457 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15298 196.4
[M+Na]+ 423.13492 203.2
[M-H]- 399.13842 206.0
[M+NH4]+ 418.17952 210.1
[M+K]+ 439.10886 199.6
[M+H-H2O]+ 383.14296 188.9
[M+HCOO]- 445.14390 213.9
[M+CH3COO]- 459.15955 224.3
[M+Na-2H]- 421.12037 190.2
[M]+ 400.14515 203.1
[M]- 400.14625 203.1
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.