CID 135442970

Copper(ii) 4,4',4'',4'''-tetraaza-29h,31h-phthalocyanine

Structural Information

Molecular Formula
C28H14N12
SMILES
C1=CN=CC2=C1C3=NC4=NC(=NC5=C6C=CN=CC6=C(N5)N=C7C8=C(C=NC=C8)C(=N7)N=C2N3)C9=C4C=CN=C9
InChI
InChI=1S/C28H14N12/c1-5-29-9-17-13(1)21-33-22-14-2-6-31-11-19(14)27(35-22)40-28-20-12-32-8-4-16(20)24(39-28)38-26-18-10-30-7-3-15(18)23(37-26)36-25(17)34-21/h1-12H,(H2,33,34,35,36,37,38,39,40)
InChIKey
WGFFJKRLVHYXHT-UHFFFAOYSA-N
Compound name
2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.1464 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.15368 176.3
[M+Na]+ 541.13562 188.9
[M-H]- 517.13912 174.8
[M+NH4]+ 536.18022 179.7
[M+K]+ 557.10956 181.6
[M+H-H2O]+ 501.14366 169.4
[M+HCOO]- 563.14460 181.5
[M+CH3COO]- 577.16025 182.0
[M+Na-2H]- 539.12107 180.3
[M]+ 518.14585 183.3
[M]- 518.14695 183.3
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.