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: 183
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]+	164.143376	137.3
[M+Na]+	186.125318	144.7
[M-H]-	162.128824	140.8
[M+NH4]+	181.169923	158.1
[M+K]+	202.099258	142.5
[M+H-H2O]+	146.133360	131.8
[M+HCOO]-	208.134301	160.6
[M+CH3COO]-	222.149951	184.7
[M+Na-2H]-	184.110766	141.1
[M]+	163.13555142	136.3
[M]-	163.13664858	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe