CID 378827

Nsc662145

Structural Information

Molecular Formula
C16H14N2O4
SMILES
COC1=C(C=C2C(=C1)C(=O)N(C(=O)N2CC#C)CC#C)OC
InChI
InChI=1S/C16H14N2O4/c1-5-7-17-12-10-14(22-4)13(21-3)9-11(12)15(19)18(8-6-2)16(17)20/h1-2,9-10H,7-8H2,3-4H3
InChIKey
WLXYUQDBPGWWBO-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-1,3-bis(prop-2-ynyl)quinazoline-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09537 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10265 166.3
[M+Na]+ 321.08459 178.6
[M-H]- 297.08809 166.6
[M+NH4]+ 316.12919 175.1
[M+K]+ 337.05853 172.6
[M+H-H2O]+ 281.09263 150.5
[M+HCOO]- 343.09357 173.7
[M+CH3COO]- 357.10922 224.0
[M+Na-2H]- 319.07004 166.4
[M]+ 298.09482 161.9
[M]- 298.09592 161.9
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.