CID 493435

4-(4-chlorophenyl)-6,6-dimethoxy-[?]-2,2-diol

Structural Information

Molecular Formula
C17H13ClN4O5
SMILES
COC1=NC(=O)NC2=C1C(C3=C(O2)NC(=O)N=C3OC)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H13ClN4O5/c1-25-12-10-9(7-3-5-8(18)6-4-7)11-13(26-2)20-17(24)22-15(11)27-14(10)21-16(23)19-12/h3-6,9H,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKey
BBXPPJVGXDXRAP-UHFFFAOYSA-N
Compound name
9-(4-chlorophenyl)-7,11-dimethoxy-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-5,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.05743 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.06471 188.7
[M+Na]+ 411.04665 201.3
[M-H]- 387.05015 191.0
[M+NH4]+ 406.09125 195.1
[M+K]+ 427.02059 195.2
[M+H-H2O]+ 371.05469 177.8
[M+HCOO]- 433.05563 196.7
[M+CH3COO]- 447.07128 197.7
[M+Na-2H]- 409.03210 194.0
[M]+ 388.05688 194.1
[M]- 388.05798 194.1
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

No patent data available for this compound.