CID 5468635

Nsc673156

Structural Information

Molecular Formula
C22H16N2O2S
SMILES
C1C#C/C=C\C(C#CCS1)OC(=O)CC2=NC=CC3=C2NC4=CC=CC=C34
InChI
InChI=1S/C22H16N2O2S/c25-21(26-16-7-2-1-5-13-27-14-6-8-16)15-20-22-18(11-12-23-20)17-9-3-4-10-19(17)24-22/h2-4,7,9-12,16,24H,13-15H2/b7-2-
InChIKey
BZCUPYKJHDGJMZ-UQCOIBPSSA-N
Compound name
[(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] 2-(9H-pyrido[3,4-b]indol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.09326 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.10054 182.6
[M+Na]+ 395.08248 188.7
[M-H]- 371.08598 184.0
[M+NH4]+ 390.12708 192.7
[M+K]+ 411.05642 183.4
[M+H-H2O]+ 355.09052 177.5
[M+HCOO]- 417.09146 192.9
[M+CH3COO]- 431.10711 190.3
[M+Na-2H]- 393.06793 183.1
[M]+ 372.09271 180.2
[M]- 372.09381 180.2
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.