CID 26727

Xylopropamine sulfate

Structural Information

Molecular Formula

C₁₁H₁₇N

SMILES

CC1=C(C=C(C=C1)CC(C)N)C

InChI

InChI=1S/C11H17N/c1-8-4-5-11(6-9(8)2)7-10(3)12/h4-6,10H,7,12H2,1-3H3

InChIKey

ZSZUWPRERIPUBM-UHFFFAOYSA-N

Compound name

1-(3,4-dimethylphenyl)propan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 156
Patents: 163.1361 Da
Monoisotopic Mass: 2.4
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]+	164.14338	137.3
[M+Na]+	186.12532	144.7
[M-H]-	162.12882	140.8
[M+NH4]+	181.16992	158.1
[M+K]+	202.09926	142.5
[M+H-H2O]+	146.13336	131.8
[M+HCOO]-	208.13430	160.6
[M+CH3COO]-	222.14995	184.7
[M+Na-2H]-	184.11077	141.1
[M]+	163.13555	136.3
[M]-	163.13665	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe