CID 2394058

12-oxo-6h,7h,8h,9h,10h,12h-azepino[2,1-b]quinazoline-3-carboxylic acid

Structural Information

Molecular Formula
C14H14N2O3
SMILES
C1CCC2=NC3=C(C=CC(=C3)C(=O)O)C(=O)N2CC1
InChI
InChI=1S/C14H14N2O3/c17-13-10-6-5-9(14(18)19)8-11(10)15-12-4-2-1-3-7-16(12)13/h5-6,8H,1-4,7H2,(H,18,19)
InChIKey
QBMVXMQGHLNPHJ-UHFFFAOYSA-N
Compound name
12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.10043 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 153.6
[M+Na]+ 281.08965 161.1
[M-H]- 257.09315 156.5
[M+NH4]+ 276.13425 168.4
[M+K]+ 297.06359 161.2
[M+H-H2O]+ 241.09769 146.6
[M+HCOO]- 303.09863 168.9
[M+CH3COO]- 317.11428 164.4
[M+Na-2H]- 279.07510 159.6
[M]+ 258.09988 149.8
[M]- 258.10098 149.8
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.