CID 169451461

4-[[[(e)-6,6-dimethylhept-2-en-4-ynyl]amino]methyl]naphthalene-1,2-diol

Structural Information

Molecular Formula
C20H23NO2
SMILES
CC(C)(C)C#C/C=C/CNCC1=CC(=C(C2=CC=CC=C21)O)O
InChI
InChI=1S/C20H23NO2/c1-20(2,3)11-7-4-8-12-21-14-15-13-18(22)19(23)17-10-6-5-9-16(15)17/h4-6,8-10,13,21-23H,12,14H2,1-3H3/b8-4+
InChIKey
PQMBQNSIJJFKTL-XBXARRHUSA-N
Compound name
4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]methyl]naphthalene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

309.17288 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.18016 183.8
[M+Na]+ 332.16210 192.7
[M-H]- 308.16560 183.8
[M+NH4]+ 327.20670 196.9
[M+K]+ 348.13604 184.4
[M+H-H2O]+ 292.17014 171.8
[M+HCOO]- 354.17108 196.2
[M+CH3COO]- 368.18673 210.9
[M+Na-2H]- 330.14755 185.7
[M]+ 309.17233 178.2
[M]- 309.17343 178.2
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.