CID 54693716

Nsc373948

Structural Information

Molecular Formula
C21H21NO4
SMILES
COC1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)N4CCCC4
InChI
InChI=1S/C21H21NO4/c1-25-15-10-8-14(9-11-15)19(22-12-4-5-13-22)18-20(23)16-6-2-3-7-17(16)26-21(18)24/h2-3,6-11,19,23H,4-5,12-13H2,1H3
InChIKey
JFUKZLBHMRCTBW-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.14706 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 181.9
[M+Na]+ 374.13628 188.7
[M-H]- 350.13978 190.6
[M+NH4]+ 369.18088 193.8
[M+K]+ 390.11022 185.0
[M+H-H2O]+ 334.14432 172.8
[M+HCOO]- 396.14526 198.9
[M+CH3COO]- 410.16091 192.1
[M+Na-2H]- 372.12173 183.0
[M]+ 351.14651 182.6
[M]- 351.14761 182.6
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.