CID 106538

68084-12-8

Structural Information

Molecular Formula
C24H21N5O9S3
SMILES
CC1=C(C=CC(=C1)NCS(=O)(=O)O)N=NC2=CC=C(C=C2)N=NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H21N5O9S3/c1-15-10-19(25-14-39(30,31)32)8-9-23(15)29-27-18-6-4-17(5-7-18)26-28-20-3-2-16-11-21(40(33,34)35)13-24(22(16)12-20)41(36,37)38/h2-13,25H,14H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
RKFQJXXLTWNNGX-UHFFFAOYSA-N
Compound name
7-[[4-[[2-methyl-4-(sulfomethylamino)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.0502 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.05748 228.7
[M+Na]+ 642.03942 235.2
[M+NH4]+ 637.08402 230.1
[M+K]+ 658.01336 228.2
[M-H]- 618.04292 231.9
[M+Na-2H]- 640.02487 236.6
[M]+ 619.04965 231.4
[M]- 619.05075 231.4
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.