CID 3744471

20034-00-8

Structural Information

Molecular Formula

C₈H₇N₃O₃

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)CO

InChI

InChI=1S/C8H7N3O3/c12-4-8-9-6-2-1-5(11(13)14)3-7(6)10-8/h1-3,12H,4H2,(H,9,10)

InChIKey

ZJLPIDVKNQXTKN-UHFFFAOYSA-N

Compound name

(6-nitro-1H-benzimidazol-2-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 193.04874 Da
Monoisotopic Mass: 0.9
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]+	194.05602	134.9
[M+Na]+	216.03796	148.1
[M+NH4]+	211.08256	142.1
[M+K]+	232.01190	147.5
[M-H]-	192.04146	136.0
[M+Na-2H]-	214.02341	140.2
[M]+	193.04819	136.7
[M]-	193.04929	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe