CID 24229622

921938-77-4

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₂

SMILES

CN1CCCN(CC1)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C13H18N2O2/c1-14-7-4-8-15(10-9-14)12-6-3-2-5-11(12)13(16)17/h2-3,5-6H,4,7-10H2,1H3,(H,16,17)

InChIKey

VCDJYQOHMLNQEV-UHFFFAOYSA-N

Compound name

2-(4-methyl-1,4-diazepan-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 234.13683 Da
Monoisotopic Mass: -0.5
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]+	235.14411	150.8
[M+Na]+	257.12605	154.7
[M-H]-	233.12955	153.9
[M+NH4]+	252.17065	163.9
[M+K]+	273.09999	156.3
[M+H-H2O]+	217.13409	142.4
[M+HCOO]-	279.13503	166.2
[M+CH3COO]-	293.15068	190.5
[M+Na-2H]-	255.11150	153.2
[M]+	234.13628	143.9
[M]-	234.13738	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe