CID 6478589

5-(nicotinylamino)-2-methyl-coumarane

Structural Information

Molecular Formula
C16H18N2O
SMILES
C/C=C/C1=CC(=C(C=C1C)O)NCC2=CN=CC=C2
InChI
InChI=1S/C16H18N2O/c1-3-5-14-9-15(16(19)8-12(14)2)18-11-13-6-4-7-17-10-13/h3-10,18-19H,11H2,1-2H3/b5-3+
InChIKey
NCOMMLSBBGBYJS-HWKANZROSA-N
Compound name
5-methyl-4-[(E)-prop-1-enyl]-2-(pyridin-3-ylmethylamino)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1419 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.14918 160.1
[M+Na]+ 277.13112 167.8
[M-H]- 253.13462 164.4
[M+NH4]+ 272.17572 175.2
[M+K]+ 293.10506 162.2
[M+H-H2O]+ 237.13916 151.9
[M+HCOO]- 299.14010 182.5
[M+CH3COO]- 313.15575 197.0
[M+Na-2H]- 275.11657 165.0
[M]+ 254.14135 159.7
[M]- 254.14245 159.7
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.