CID 5743769

Hc brown no. 1

Structural Information

Molecular Formula
C31H30N9
SMILES
C[N+](C)(C)C1=CC=CC(=C1)N=NC2=CC=C(C3=CC=CC=C32)N=NC4=C(C(=C(C=C4)N)N)N=NC5=CC=CC=C5
InChI
InChI=1S/C31H30N9/c1-40(2,3)23-13-9-12-22(20-23)35-36-27-18-19-28(25-15-8-7-14-24(25)27)37-38-29-17-16-26(32)30(33)31(29)39-34-21-10-5-4-6-11-21/h4-20H,32-33H2,1-3H3/q+1
InChIKey
YCNCEXKESDOUTH-UHFFFAOYSA-N
Compound name
[3-[[4-[(3,4-diamino-2-phenyldiazenylphenyl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

643
Patents

528.2624 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.26968 224.7
[M+Na]+ 551.25162 228.7
[M-H]- 527.25512 244.4
[M+NH4]+ 546.29622 231.5
[M+K]+ 567.22556 219.7
[M+H-H2O]+ 511.25966 211.5
[M+HCOO]- 573.26060 259.5
[M+CH3COO]- 587.27625 276.5
[M+Na-2H]- 549.23707 236.9
[M]+ 528.26185 225.4
[M]- 528.26295 225.4
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.