CID 165316

Dianil blue 2r

Structural Information

Molecular Formula
C34H26N4O12S3
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O
InChI
InChI=1S/C34H26N4O12S3/c1-17-11-19(7-9-25(17)35-37-27-16-29(52(45,46)47)23-5-3-4-6-24(23)33(27)40)20-8-10-26(18(2)12-20)36-38-32-30(53(48,49)50)14-21-13-22(51(42,43)44)15-28(39)31(21)34(32)41/h3-16,39-41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
VKYPCMAKLFPTTC-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.0709 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.078176 265.4
[M+Na]+ 801.060118 280.5
[M-H]- 777.063624 269.9
[M+NH4]+ 796.104723 272.7
[M+K]+ 817.034058 265.8
[M+H-H2O]+ 761.068160 251.9
[M+HCOO]- 823.069101 273.7
[M+CH3COO]- 837.084751 276.6
[M+Na-2H]- 799.045566 288.3
[M]+ 778.07035142 306.3
[M]- 778.07144858 306.3
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.