CID 3045701

Benzeneethanamine, 4-(heptadecyloxy)-, hydrochloride

Structural Information

Molecular Formula
C25H45NO
SMILES
CCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)CCN
InChI
InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-27-25-19-17-24(18-20-25)21-22-26/h17-20H,2-16,21-23,26H2,1H3
InChIKey
XHIKDVLBRNSZHY-UHFFFAOYSA-N
Compound name
2-(4-heptadecoxyphenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.35013 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.35741 203.5
[M+Na]+ 398.33935 203.9
[M-H]- 374.34285 203.5
[M+NH4]+ 393.38395 215.1
[M+K]+ 414.31329 198.1
[M+H-H2O]+ 358.34739 194.2
[M+HCOO]- 420.34833 223.2
[M+CH3COO]- 434.36398 226.7
[M+Na-2H]- 396.32480 201.5
[M]+ 375.34958 209.2
[M]- 375.35068 209.2
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

No patent data available for this compound.