CID 211057

22141-60-2

Structural Information

Molecular Formula
C27H31NO2
SMILES
CCCCN(CCCC)CC#CCC1(C(=O)C2=CC=CC=C2C1=O)C3=CC=CC=C3
InChI
InChI=1S/C27H31NO2/c1-3-5-19-28(20-6-4-2)21-13-12-18-27(22-14-8-7-9-15-22)25(29)23-16-10-11-17-24(23)26(27)30/h7-11,14-17H,3-6,18-21H2,1-2H3
InChIKey
JPWIYOUCLDBQTH-UHFFFAOYSA-N
Compound name
2-[4-(dibutylamino)but-2-ynyl]-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.23547 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.24275 200.3
[M+Na]+ 424.22469 211.8
[M+NH4]+ 419.26929 205.3
[M+K]+ 440.19863 199.0
[M-H]- 400.22819 196.4
[M+Na-2H]- 422.21014 203.5
[M]+ 401.23492 200.2
[M]- 401.23602 200.2
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.