CID 391831

Nsc691418

Structural Information

Molecular Formula
C26H19ClN6O
SMILES
C1=CC=C(C=C1)C2=NN(C3=C2C(C4=C(O3)N=CN(C4=N)N)C5=CC=C(C=C5)Cl)C6=CC=CC=C6
InChI
InChI=1S/C26H19ClN6O/c27-18-13-11-16(12-14-18)20-21-23(17-7-3-1-4-8-17)31-33(19-9-5-2-6-10-19)26(21)34-25-22(20)24(28)32(29)15-30-25/h1-15,20,28H,29H2
InChIKey
ZMKLPZXNHDGVLZ-UHFFFAOYSA-N
Compound name
8-(4-chlorophenyl)-10-imino-4,6-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-11-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1309 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.13818 214.2
[M+Na]+ 489.12012 224.9
[M-H]- 465.12362 224.1
[M+NH4]+ 484.16472 218.8
[M+K]+ 505.09406 215.2
[M+H-H2O]+ 449.12816 200.4
[M+HCOO]- 511.12910 225.7
[M+CH3COO]- 525.14475 221.7
[M+Na-2H]- 487.10557 216.8
[M]+ 466.13035 215.1
[M]- 466.13145 215.1
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.