CID 378826

Nsc662144

Structural Information

Molecular Formula
C14H10N2O2
SMILES
C#CCN1C2=CC=CC=C2C(=O)N(C1=O)CC#C
InChI
InChI=1S/C14H10N2O2/c1-3-9-15-12-8-6-5-7-11(12)13(17)16(10-4-2)14(15)18/h1-2,5-8H,9-10H2
InChIKey
YYQPTCSSUWHYOB-UHFFFAOYSA-N
Compound name
1,3-bis(prop-2-ynyl)quinazoline-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

238.07423 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.08151 159.5
[M+Na]+ 261.06345 171.7
[M-H]- 237.06695 159.5
[M+NH4]+ 256.10805 169.6
[M+K]+ 277.03739 164.4
[M+H-H2O]+ 221.07149 143.6
[M+HCOO]- 283.07243 167.0
[M+CH3COO]- 297.08808 215.8
[M+Na-2H]- 259.04890 160.8
[M]+ 238.07368 152.3
[M]- 238.07478 152.3
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

patents stripe