CID 447502

Cra_1802

Structural Information

Molecular Formula

C₁₄H₁₁FN₄O

SMILES

C1=CC2=C(C=C1C(=N)N)NC(=N2)C3=C(C=CC(=C3)F)O

InChI

InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)

InChIKey

JOGOACSSLJEREC-UHFFFAOYSA-N

Compound name

2-(5-fluoro-2-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 13
Patents: 270.09167 Da
Monoisotopic Mass: 1.9
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]+	271.09895	157.7
[M+Na]+	293.08089	167.7
[M-H]-	269.08439	159.9
[M+NH4]+	288.12549	172.3
[M+K]+	309.05483	160.7
[M+H-H2O]+	253.08893	149.0
[M+HCOO]-	315.08987	178.3
[M+CH3COO]-	329.10552	168.8
[M+Na-2H]-	291.06634	161.9
[M]+	270.09112	153.8
[M]-	270.09222	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe