CID 9944398

4-[(7r,7as)-7-hydroxy-1,3-dioxotetrahydro-1h-pyrrolo[1,2-c]imidazol-2(3h)-yl]-1-naphthonitrile

Structural Information

Molecular Formula
C17H13N3O3
SMILES
C1CN2[C@@H]([C@@H]1O)C(=O)N(C2=O)C3=CC=C(C4=CC=CC=C43)C#N
InChI
InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1
InChIKey
NHBIWLQQJPSMNP-CABCVRRESA-N
Compound name
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

12
Patents

307.0957 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10298 172.2
[M+Na]+ 330.08492 184.4
[M-H]- 306.08842 175.7
[M+NH4]+ 325.12952 187.4
[M+K]+ 346.05886 175.2
[M+H-H2O]+ 290.09296 158.3
[M+HCOO]- 352.09390 185.7
[M+CH3COO]- 366.10955 181.7
[M+Na-2H]- 328.07037 171.1
[M]+ 307.09515 166.3
[M]- 307.09625 166.3
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

patents stripe