CID 146082404

1698881-96-7

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₃

SMILES

CC(C)(C)OC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3NC2=O

InChI

InChI=1S/C18H18N2O3/c1-18(2,3)23-16(21)12-8-10-13(11-9-12)20-15-7-5-4-6-14(15)19-17(20)22/h4-11H,1-3H3,(H,19,22)

InChIKey

WPVMUAVVINYWOD-UHFFFAOYSA-N

Compound name

tert-butyl 4-(2-oxo-3H-benzimidazol-1-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 310.13174 Da
Monoisotopic Mass: 3.1
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]+	311.139016	173.1
[M+Na]+	333.120958	183.0
[M-H]-	309.124464	178.0
[M+NH4]+	328.165563	187.6
[M+K]+	349.094898	178.0
[M+H-H2O]+	293.129000	165.2
[M+HCOO]-	355.129941	192.3
[M+CH3COO]-	369.145591	202.2
[M+Na-2H]-	331.106406	177.5
[M]+	310.13119142	176.5
[M]-	310.13228858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe