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]+ 259.107706 153.6
[M+Na]+ 281.089648 161.1
[M-H]- 257.093154 156.5
[M+NH4]+ 276.134253 168.4
[M+K]+ 297.063588 161.2
[M+H-H2O]+ 241.097690 146.6
[M+HCOO]- 303.098631 168.9
[M+CH3COO]- 317.114281 164.4
[M+Na-2H]- 279.075096 159.6
[M]+ 258.09988142 149.8
[M]- 258.10097858 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.