CID 373187

Nsc649151

Structural Information

Molecular Formula
C27H24ClN3O3
SMILES
COC1=CC(=CC(=C1OC)OC)N(CC#C)CC2=CC3=C(C=C2)N=C(C(=N3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C27H24ClN3O3/c1-5-13-31(20-15-23(32-2)26(34-4)24(16-20)33-3)17-18-11-12-21-22(14-18)30-27(28)25(29-21)19-9-7-6-8-10-19/h1,6-12,14-16H,13,17H2,2-4H3
InChIKey
ZIXOURDPCCCQII-UHFFFAOYSA-N
Compound name
N-[(3-chloro-2-phenylquinoxalin-6-yl)methyl]-3,4,5-trimethoxy-N-prop-2-ynylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.1506 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.15788 215.3
[M+Na]+ 496.13982 226.0
[M-H]- 472.14332 219.9
[M+NH4]+ 491.18442 220.8
[M+K]+ 512.11376 216.1
[M+H-H2O]+ 456.14786 196.9
[M+HCOO]- 518.14880 224.8
[M+CH3COO]- 532.16445 221.4
[M+Na-2H]- 494.12527 215.1
[M]+ 473.15005 216.9
[M]- 473.15115 216.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.