CID 57540772

1085181-50-5

Structural Information

Molecular Formula

C₁₅H₁₆N₂O₂

SMILES

CC(C)(C#N)C1=CC(=CC(=C1)C(=O)O)C(C)(C)C#N

InChI

InChI=1S/C15H16N2O2/c1-14(2,8-16)11-5-10(13(18)19)6-12(7-11)15(3,4)9-17/h5-7H,1-4H3,(H,18,19)

InChIKey

VUATUXZRGNXRDW-UHFFFAOYSA-N

Compound name

3,5-bis(2-cyanopropan-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 256.1212 Da
Monoisotopic Mass: 2.6
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]+	257.128476	177.0
[M+Na]+	279.110418	185.8
[M-H]-	255.113924	179.9
[M+NH4]+	274.155023	187.8
[M+K]+	295.084358	182.8
[M+H-H2O]+	239.118460	162.5
[M+HCOO]-	301.119401	185.7
[M+CH3COO]-	315.135051	223.9
[M+Na-2H]-	277.095866	177.0
[M]+	256.12065142	169.3
[M]-	256.12174858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe