CID 55431

Pyrido(3,4-c)psoralen

Structural Information

Molecular Formula
C14H7NO3
SMILES
C1=CN=CC2=C1C3=C(C=C4C(=C3)C=CO4)OC2=O
InChI
InChI=1S/C14H7NO3/c16-14-11-7-15-3-1-9(11)10-5-8-2-4-17-12(8)6-13(10)18-14/h1-7H
InChIKey
PMLPQOIOSQFFPW-UHFFFAOYSA-N
Compound name
9,13-dioxa-5-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,11,14,16-heptaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

22
Patents

237.04259 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.04987 145.2
[M+Na]+ 260.03181 164.3
[M+NH4]+ 255.07641 155.3
[M+K]+ 276.00575 158.1
[M-H]- 236.03531 151.8
[M+Na-2H]- 258.01726 153.1
[M]+ 237.04204 150.2
[M]- 237.04314 150.2
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

patents stripe