CID 169451454

5-[[[(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=C2C=CC(=C(C2=CC=C1)O)O
InChI
InChI=1S/C20H23NO2/c1-20(2,3)12-5-4-6-13-21-14-15-8-7-9-17-16(15)10-11-18(22)19(17)23/h4,6-11,21-23H,13-14H2,1-3H3/b6-4+
InChIKey
QNITXIUZLIXMAL-GQCTYLIASA-N
Compound name
5-[[[(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]+ 310.180156 183.8
[M+Na]+ 332.162098 192.7
[M-H]- 308.165604 183.8
[M+NH4]+ 327.206703 196.9
[M+K]+ 348.136038 184.4
[M+H-H2O]+ 292.170140 171.8
[M+HCOO]- 354.171081 196.2
[M+CH3COO]- 368.186731 210.9
[M+Na-2H]- 330.147546 185.7
[M]+ 309.17233142 178.2
[M]- 309.17342858 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

literature stripe

Patent stripe

No patent data available for this compound.