CID 110842

3-methyl-1-phenethylbutylamine

Structural Information

Molecular Formula
C13H21N
SMILES
CC(C)CC(CCC1=CC=CC=C1)N
InChI
InChI=1S/C13H21N/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10,14H2,1-2H3
InChIKey
CRTSWORLYAUHOJ-UHFFFAOYSA-N
Compound name
5-methyl-1-phenylhexan-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

191.1674 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.17468 148.2
[M+Na]+ 214.15662 152.5
[M-H]- 190.16012 150.5
[M+NH4]+ 209.20122 167.1
[M+K]+ 230.13056 150.1
[M+H-H2O]+ 174.16466 141.7
[M+HCOO]- 236.16560 169.8
[M+CH3COO]- 250.18125 189.3
[M+Na-2H]- 212.14207 150.9
[M]+ 191.16685 146.4
[M]- 191.16795 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe