CID 3010970

Schembl14432779

Structural Information

Molecular Formula

C₁₄H₁₄N₄

SMILES

C1=CC=C(C=C1)CNC2=CC3=C(C=C2)N=C(N3)N

InChI

InChI=1S/C14H14N4/c15-14-17-12-7-6-11(8-13(12)18-14)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H3,15,17,18)

InChIKey

SIANOSOHFRZLPI-UHFFFAOYSA-N

Compound name

5-N-benzyl-3H-benzimidazole-2,5-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 238.12184 Da
Monoisotopic Mass: 2.7
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]+	239.12912	150.1
[M+Na]+	261.11106	159.0
[M-H]-	237.11456	154.2
[M+NH4]+	256.15566	166.5
[M+K]+	277.08500	152.6
[M+H-H2O]+	221.11910	141.6
[M+HCOO]-	283.12004	174.0
[M+CH3COO]-	297.13569	162.2
[M+Na-2H]-	259.09651	158.2
[M]+	238.12129	148.1
[M]-	238.12239	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe