CID 44117

62673-61-4

Structural Information

Molecular Formula

C₉H₁₂Br₃NOS

SMILES

CC(C)NCC(C1=C(C(=C(S1)Br)Br)Br)O

InChI

InChI=1S/C9H12Br3NOS/c1-4(2)13-3-5(14)8-6(10)7(11)9(12)15-8/h4-5,13-14H,3H2,1-2H3

InChIKey

LDYWVDWAWNGERL-UHFFFAOYSA-N

Compound name

2-(propan-2-ylamino)-1-(3,4,5-tribromothiophen-2-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 418.81897 Da
Monoisotopic Mass: 3.6
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]+	419.82625	149.0
[M+Na]+	441.80819	157.2
[M-H]-	417.81169	154.0
[M+NH4]+	436.85279	163.5
[M+K]+	457.78213	140.2
[M+H-H2O]+	401.81623	162.4
[M+HCOO]-	463.81717	155.5
[M+CH3COO]-	477.83282	226.0
[M+Na-2H]-	439.79364	150.3
[M]+	418.81842	189.8
[M]-	418.81952	189.8

Literature stripe

literature stripe

Patent stripe

patents stripe