CID 3078166

Pyrrolo(1,2-c)pyrimidine-4-carbonitrile, 1,2,3,5,6,7-hexahydro-2-(4-fluorophenyl)-3-imino-1-oxo-

Structural Information

Molecular Formula
C14H11FN4O
SMILES
C1CC2=C(C(=N)N(C(=O)N2C1)C3=CC=C(C=C3)F)C#N
InChI
InChI=1S/C14H11FN4O/c15-9-3-5-10(6-4-9)19-13(17)11(8-16)12-2-1-7-18(12)14(19)20/h3-6,17H,1-2,7H2
InChIKey
MEQATQVDIGXYRR-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-3-imino-1-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.09167 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09895 160.5
[M+Na]+ 293.08089 173.1
[M-H]- 269.08439 163.2
[M+NH4]+ 288.12549 174.9
[M+K]+ 309.05483 165.3
[M+H-H2O]+ 253.08893 144.5
[M+HCOO]- 315.08987 177.8
[M+CH3COO]- 329.10552 170.8
[M+Na-2H]- 291.06634 163.2
[M]+ 270.09112 153.5
[M]- 270.09222 153.5
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.