CID 5743771

Hc brown 2

Structural Information

Molecular Formula
C28H30N9
SMILES
CC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)[N+](C)(C)C)N=NC3=C(C(=C(C=C3)N)N)N=NC4=CC=CC=C4
InChI
InChI=1S/C28H30N9/c1-19-17-22(33-32-21-11-8-12-23(18-21)37(2,3)4)13-15-25(19)34-35-26-16-14-24(29)27(30)28(26)36-31-20-9-6-5-7-10-20/h5-18H,29-30H2,1-4H3/q+1
InChIKey
BUOUMBAJPSOWNG-UHFFFAOYSA-N
Compound name
[3-[[4-[(3,4-diamino-2-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]phenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

492.26242 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.26970 219.4
[M+Na]+ 515.25164 223.7
[M-H]- 491.25514 239.3
[M+NH4]+ 510.29624 227.2
[M+K]+ 531.22558 215.3
[M+H-H2O]+ 475.25968 206.8
[M+HCOO]- 537.26062 256.0
[M+CH3COO]- 551.27627 270.8
[M+Na-2H]- 513.23709 229.5
[M]+ 492.26187 220.5
[M]- 492.26297 220.5
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.