CID 18458315

Diazepinylbenzoic acid

Structural Information

Molecular Formula
C12H10N2O2
SMILES
C1=CC=C(C(=C1)C2=CC=CC=NN2)C(=O)O
InChI
InChI=1S/C12H10N2O2/c15-12(16)10-6-2-1-5-9(10)11-7-3-4-8-13-14-11/h1-8,14H,(H,15,16)
InChIKey
ABWDVJZGGYPQBK-UHFFFAOYSA-N
Compound name
2-(1H-diazepin-7-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

48
Patents

214.07423 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.08151 144.0
[M+Na]+ 237.06345 150.0
[M-H]- 213.06695 146.8
[M+NH4]+ 232.10805 157.2
[M+K]+ 253.03739 150.7
[M+H-H2O]+ 197.07149 136.2
[M+HCOO]- 259.07243 162.5
[M+CH3COO]- 273.08808 155.0
[M+Na-2H]- 235.04890 150.0
[M]+ 214.07368 138.7
[M]- 214.07478 138.7
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.