CID 15906236

22996-19-6

Structural Information

Molecular Formula

C₇H₆BrNO₃

SMILES

C1=CC(=C(C=C1Br)[N+](=O)[O-])CO

InChI

InChI=1S/C7H6BrNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2

InChIKey

VEVBVFGGMFKIBA-UHFFFAOYSA-N

Compound name

(4-bromo-2-nitrophenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 230.95311 Da
Monoisotopic Mass: 1.6
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]+	231.96039	139.5
[M+Na]+	253.94233	150.8
[M-H]-	229.94583	145.0
[M+NH4]+	248.98693	159.9
[M+K]+	269.91627	136.2
[M+H-H2O]+	213.95037	143.8
[M+HCOO]-	275.95131	161.9
[M+CH3COO]-	289.96696	178.9
[M+Na-2H]-	251.92778	148.3
[M]+	230.95256	157.1
[M]-	230.95366	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe