CID 166756

13011-56-8

Structural Information

Molecular Formula
C30H21N5O6S2
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC=C(C4=CC=CC=C43)N=NC5=C6C=CC(=CC6=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C30H21N5O6S2/c31-26-11-12-27(23-6-2-1-5-22(23)26)32-33-28-13-14-29(25-8-4-3-7-24(25)28)34-35-30-17-20(43(39,40)41)16-18-15-19(42(36,37)38)9-10-21(18)30/h1-17H,31H2,(H,36,37,38)(H,39,40,41)
InChIKey
MRMKTDBAWUSDCP-UHFFFAOYSA-N
Compound name
4-[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

611.0933 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.10058 233.5
[M+Na]+ 634.08252 240.3
[M-H]- 610.08602 245.2
[M+NH4]+ 629.12712 237.3
[M+K]+ 650.05646 235.5
[M+H-H2O]+ 594.09056 222.0
[M+HCOO]- 656.09150 248.5
[M+CH3COO]- 670.10715 239.6
[M+Na-2H]- 632.06797 248.7
[M]+ 611.09275 240.2
[M]- 611.09385 240.2
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.