CID 121379539

(3-bromo-5-isopropoxyphenyl)methanol

Structural Information

Molecular Formula

C₁₀H₁₃BrO₂

SMILES

CC(C)OC1=CC(=CC(=C1)CO)Br

InChI

InChI=1S/C10H13BrO2/c1-7(2)13-10-4-8(6-12)3-9(11)5-10/h3-5,7,12H,6H2,1-2H3

InChIKey

XQLBHCZJJWZPRW-UHFFFAOYSA-N

Compound name

(3-bromo-5-propan-2-yloxyphenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 244.00989 Da
Monoisotopic Mass: 2.5
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]+	245.017166	146.0
[M+Na]+	266.999108	157.0
[M-H]-	243.002614	151.2
[M+NH4]+	262.043713	166.8
[M+K]+	282.973048	146.4
[M+H-H2O]+	227.007150	146.2
[M+HCOO]-	289.008091	165.6
[M+CH3COO]-	303.023741	189.0
[M+Na-2H]-	264.984556	151.4
[M]+	244.00934142	165.8
[M]-	244.01043858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe