CID 160619

2150-33-6

Structural Information

Molecular Formula
C24H17N3O7S3
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4=C(C5=CC=CC=C5C(=C4)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C24H17N3O7S3/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)
InChIKey
NAXWWTPJXAIEJE-UHFFFAOYSA-N
Compound name
2-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1659
Patents

555.0229 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.03018 221.2
[M+Na]+ 578.01212 233.1
[M+NH4]+ 573.05672 226.0
[M+K]+ 593.98606 224.6
[M-H]- 554.01562 225.3
[M+Na-2H]- 575.99757 228.6
[M]+ 555.02235 225.4
[M]- 555.02345 225.4
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

patents stripe