CID 3078194

Brn 3569836

Structural Information

Molecular Formula
C15H9ClN2O6
SMILES
C1C2=C(C(C3=C(N2)COC3=O)C4=C(C(=CC=C4)[N+](=O)[O-])Cl)C(=O)O1
InChI
InChI=1S/C15H9ClN2O6/c16-13-6(2-1-3-9(13)18(21)22)10-11-7(4-23-14(11)19)17-8-5-24-15(20)12(8)10/h1-3,10,17H,4-5H2
InChIKey
GPDHQHCNILERRN-UHFFFAOYSA-N
Compound name
8-(2-chloro-3-nitrophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

348.01492 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.02220 176.4
[M+Na]+ 371.00414 184.8
[M-H]- 347.00764 184.1
[M+NH4]+ 366.04874 190.1
[M+K]+ 386.97808 177.6
[M+H-H2O]+ 331.01218 175.8
[M+HCOO]- 393.01312 189.3
[M+CH3COO]- 407.02877 201.7
[M+Na-2H]- 368.98959 180.0
[M]+ 348.01437 177.9
[M]- 348.01547 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe