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 206.7
[M+Na]+ 424.22469 215.5
[M-H]- 400.22819 211.8
[M+NH4]+ 419.26929 220.8
[M+K]+ 440.19863 204.7
[M+H-H2O]+ 384.23273 192.1
[M+HCOO]- 446.23367 222.2
[M+CH3COO]- 460.24932 232.2
[M+Na-2H]- 422.21014 204.5
[M]+ 401.23492 204.6
[M]- 401.23602 204.6
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.