CID 354036

Nsc603986

Structural Information

Molecular Formula
C13H10N2O5
SMILES
COC(=O)C1=NOC2C1C(=O)N(C2=O)C3=CC=CC=C3
InChI
InChI=1S/C13H10N2O5/c1-19-13(18)9-8-10(20-14-9)12(17)15(11(8)16)7-5-3-2-4-6-7/h2-6,8,10H,1H3
InChIKey
KBVIPRCJINMKIJ-UHFFFAOYSA-N
Compound name
methyl 4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.05896 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.06624 156.7
[M+Na]+ 297.04818 166.6
[M-H]- 273.05168 163.5
[M+NH4]+ 292.09278 173.5
[M+K]+ 313.02212 165.5
[M+H-H2O]+ 257.05622 150.2
[M+HCOO]- 319.05716 176.9
[M+CH3COO]- 333.07281 196.0
[M+Na-2H]- 295.03363 158.0
[M]+ 274.05841 160.6
[M]- 274.05951 160.6
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.