CID 2761135

386715-43-1

Structural Information

Molecular Formula
C12H9NO3
SMILES
C1CN2C3=C(C=CC=C31)C=C(C2=O)C(=O)O
InChI
InChI=1S/C12H9NO3/c14-11-9(12(15)16)6-8-3-1-2-7-4-5-13(11)10(7)8/h1-3,6H,4-5H2,(H,15,16)
InChIKey
NEJGAPBPTIGUNY-UHFFFAOYSA-N
Compound name
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

215.05824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.065516 142.9
[M+Na]+ 238.047458 153.0
[M-H]- 214.050964 145.8
[M+NH4]+ 233.092063 163.9
[M+K]+ 254.021398 149.3
[M+H-H2O]+ 198.055500 137.1
[M+HCOO]- 260.056441 162.7
[M+CH3COO]- 274.072091 156.3
[M+Na-2H]- 236.032906 148.9
[M]+ 215.05769142 144.8
[M]- 215.05878858 144.8
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

patents stripe