CID 117381

Einecs 248-234-4

Structural Information

Molecular Formula
C28H25N3O3
SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)N(N=C5C)C6=CC=CC=C6
InChI
InChI=1S/C28H25N3O3/c1-4-30(5-2)20-15-16-23-24(17-20)33-26-25(18(3)29-31(26)19-11-7-6-8-12-19)28(23)22-14-10-9-13-21(22)27(32)34-28/h6-17H,4-5H2,1-3H3
InChIKey
IEPMNIMZSVAHQF-UHFFFAOYSA-N
Compound name
7'-(diethylamino)-3'-methyl-1'-phenylspiro[2-benzofuran-3,4'-chromeno[2,3-c]pyrazole]-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

451.1896 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.19688 211.3
[M+Na]+ 474.17882 220.9
[M-H]- 450.18232 223.4
[M+NH4]+ 469.22342 223.7
[M+K]+ 490.15276 216.7
[M+H-H2O]+ 434.18686 200.8
[M+HCOO]- 496.18780 227.0
[M+CH3COO]- 510.20345 220.9
[M+Na-2H]- 472.16427 211.6
[M]+ 451.18905 216.6
[M]- 451.19015 216.6
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

patents stripe