CID 28780

Benomyl

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₃

SMILES

CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC

InChI

InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)

InChIKey

RIOXQFHNBCKOKP-UHFFFAOYSA-N

Compound name

methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 576
References: 55812
Patents: 290.13788 Da
Monoisotopic Mass: 2.1
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]+	291.14516	166.3
[M+Na]+	313.12710	173.9
[M-H]-	289.13060	168.8
[M+NH4]+	308.17170	181.8
[M+K]+	329.10104	171.3
[M+H-H2O]+	273.13514	157.9
[M+HCOO]-	335.13608	189.9
[M+CH3COO]-	349.15173	204.7
[M+Na-2H]-	311.11255	170.9
[M]+	290.13733	170.7
[M]-	290.13843	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe