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

6
Patents

238.07423 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.081506 159.5
[M+Na]+ 261.063448 171.7
[M-H]- 237.066954 159.5
[M+NH4]+ 256.108053 169.6
[M+K]+ 277.037388 164.4
[M+H-H2O]+ 221.071490 143.6
[M+HCOO]- 283.072431 167.0
[M+CH3COO]- 297.088081 215.8
[M+Na-2H]- 259.048896 160.8
[M]+ 238.07368142 152.3
[M]- 238.07477858 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