CID 2400458

6-(trifluoromethyl)-1h,2h,3h,9h-pyrrolo[2,1-b]quinazolin-9-one

Structural Information

Molecular Formula
C12H9F3N2O
SMILES
C1CC2=NC3=C(C=CC(=C3)C(F)(F)F)C(=O)N2C1
InChI
InChI=1S/C12H9F3N2O/c13-12(14,15)7-3-4-8-9(6-7)16-10-2-1-5-17(10)11(8)18/h3-4,6H,1-2,5H2
InChIKey
XPTCIUNLMMBYKQ-UHFFFAOYSA-N
Compound name
6-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

254.0667 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.073976 152.5
[M+Na]+ 277.055918 164.0
[M-H]- 253.059424 152.0
[M+NH4]+ 272.100523 171.1
[M+K]+ 293.029858 158.7
[M+H-H2O]+ 237.063960 143.0
[M+HCOO]- 299.064901 167.9
[M+CH3COO]- 313.080551 164.3
[M+Na-2H]- 275.041366 158.1
[M]+ 254.06615142 149.4
[M]- 254.06724858 149.4
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

No patent data available for this compound.