CID 129155

4,4',5'-trimethylazapsoralen

Structural Information

Molecular Formula
C13H11NO3
SMILES
CC1=CC(=O)OC2=NC3=C(C=C12)C(=C(O3)C)C
InChI
InChI=1S/C13H11NO3/c1-6-4-11(15)17-12-9(6)5-10-7(2)8(3)16-13(10)14-12/h4-5H,1-3H3
InChIKey
PVGCABHUJKHXIP-UHFFFAOYSA-N
Compound name
5,6,10-trimethyl-4,13-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,10-pentaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

229.0739 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08118 146.2
[M+Na]+ 252.06312 160.8
[M-H]- 228.06662 153.8
[M+NH4]+ 247.10772 165.6
[M+K]+ 268.03706 159.2
[M+H-H2O]+ 212.07116 140.5
[M+HCOO]- 274.07210 168.9
[M+CH3COO]- 288.08775 162.0
[M+Na-2H]- 250.04857 154.5
[M]+ 229.07335 154.7
[M]- 229.07445 154.7
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