CID 71596582

6-[8-(vinylamino)-2-phenanthryl]hex-5-yn-2-one

Structural Information

Molecular Formula
C22H19NO
SMILES
CC(=O)CCC#CC1=CC2=C(C=C1)C3=C(C=C2)C(=CC=C3)NC=C
InChI
InChI=1S/C22H19NO/c1-3-23-22-10-6-9-20-19-13-11-17(8-5-4-7-16(2)24)15-18(19)12-14-21(20)22/h3,6,9-15,23H,1,4,7H2,2H3
InChIKey
UOXGDTWTZAANHY-UHFFFAOYSA-N
Compound name
6-[8-(ethenylamino)phenanthren-2-yl]hex-5-yn-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.14667 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.15395 184.0
[M+Na]+ 336.13589 195.1
[M-H]- 312.13939 186.8
[M+NH4]+ 331.18049 198.5
[M+K]+ 352.10983 184.1
[M+H-H2O]+ 296.14393 170.4
[M+HCOO]- 358.14487 199.8
[M+CH3COO]- 372.16052 192.8
[M+Na-2H]- 334.12134 187.2
[M]+ 313.14612 180.1
[M]- 313.14722 180.1
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.