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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	215.081506	144.0
[M+Na]+	237.063448	150.0
[M-H]-	213.066954	146.8
[M+NH4]+	232.108053	157.2
[M+K]+	253.037388	150.7
[M+H-H2O]+	197.071490	136.2
[M+HCOO]-	259.072431	162.5
[M+CH3COO]-	273.088081	155.0
[M+Na-2H]-	235.048896	150.0
[M]+	214.07368142	138.7
[M]-	214.07477858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe