CID 107680

4'-aminomethyl-4,5',8-trimethylpsoralen

Structural Information

Molecular Formula
C15H15NO3
SMILES
CC1=CC(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)CN)C
InChI
InChI=1S/C15H15NO3/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5H,6,16H2,1-3H3
InChIKey
WBIICVGYYRRURR-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

80
References

1333
Patents

257.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.11248 157.1
[M+Na]+ 280.09442 170.7
[M-H]- 256.09792 165.5
[M+NH4]+ 275.13902 176.3
[M+K]+ 296.06836 168.4
[M+H-H2O]+ 240.10246 151.7
[M+HCOO]- 302.10340 180.6
[M+CH3COO]- 316.11905 172.0
[M+Na-2H]- 278.07987 163.2
[M]+ 257.10465 164.5
[M]- 257.10575 164.5
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

patents stripe