CID 493431

V-98

Structural Information

Molecular Formula
C15H9IN4O5
SMILES
C1=CC(=CC=C1C2C3=C(NC(=O)NC3=O)OC4=C2C(=O)NC(=O)N4)I
InChI
InChI=1S/C15H9IN4O5/c16-6-3-1-5(2-4-6)7-8-10(21)17-14(23)19-12(8)25-13-9(7)11(22)18-15(24)20-13/h1-4,7H,(H2,17,19,21,23)(H2,18,20,22,24)
InChIKey
XPKULHCFUVIQRO-UHFFFAOYSA-N
Compound name
9-(4-iodophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.96176 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.96904 180.1
[M+Na]+ 474.95098 185.1
[M-H]- 450.95448 173.3
[M+NH4]+ 469.99558 181.7
[M+K]+ 490.92492 183.6
[M+H-H2O]+ 434.95902 166.7
[M+HCOO]- 496.95996 186.2
[M+CH3COO]- 510.97561 184.6
[M+Na-2H]- 472.93643 175.0
[M]+ 451.96121 175.6
[M]- 451.96231 175.6
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

No patent data available for this compound.