CID 2036

Nsc 170364

Structural Information

Molecular Formula

C₉H₉Br₂NO₃

SMILES

COC1=C(C(C(C=C1Br)(CC#N)O)O)Br

InChI

InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3

InChIKey

BGYNLOSBKBOJJD-UHFFFAOYSA-N

Compound name

2-(3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 25
References: 880
Patents: 336.89493 Da
Monoisotopic Mass: 0.5
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]+	337.90221	135.8
[M+Na]+	359.88415	148.8
[M-H]-	335.88765	138.5
[M+NH4]+	354.92875	152.6
[M+K]+	375.85809	132.6
[M+H-H2O]+	319.89219	138.1
[M+HCOO]-	381.89313	150.7
[M+CH3COO]-	395.90878	213.7
[M+Na-2H]-	357.86960	142.0
[M]+	336.89438	163.0
[M]-	336.89548	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe