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 235.5
[M+Na]+ 642.03942 238.2
[M-H]- 618.04292 242.7
[M+NH4]+ 637.08402 235.8
[M+K]+ 658.01336 232.5
[M+H-H2O]+ 602.04746 224.7
[M+HCOO]- 664.04840 244.6
[M+CH3COO]- 678.06405 265.6
[M+Na-2H]- 640.02487 250.7
[M]+ 619.04965 240.4
[M]- 619.05075 240.4
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.