CID 55432

7-methylpyrido(3,4-c)psoralen

Structural Information

Molecular Formula
C15H9NO3
SMILES
CC1=C2C(=CC3=C1OC(=O)C4=C3C=CN=C4)C=CO2
InChI
InChI=1S/C15H9NO3/c1-8-13-9(3-5-18-13)6-11-10-2-4-16-7-12(10)15(17)19-14(8)11/h2-7H,1H3
InChIKey
HUAHUHGFYQDAJK-UHFFFAOYSA-N
Compound name
11-methyl-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

16
References

18
Patents

251.05824 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.065516 150.3
[M+Na]+ 274.047458 165.4
[M-H]- 250.050964 158.9
[M+NH4]+ 269.092063 169.2
[M+K]+ 290.021398 162.6
[M+H-H2O]+ 234.055500 143.6
[M+HCOO]- 296.056441 173.4
[M+CH3COO]- 310.072091 165.8
[M+Na-2H]- 272.032906 161.5
[M]+ 251.05769142 159.0
[M]- 251.05878858 159.0
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