CID 44145269

Einecs 280-758-9

Structural Information

Molecular Formula
C25H22N4O9S3
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=CC(=C4)S(=O)(=O)O)OC)S(=O)(=O)O
InChI
InChI=1S/C25H22N4O9S3/c1-13-4-10-18-22(23(13)41(35,36)37)39-25(27-18)15-5-7-16(8-6-15)28-29-21(14(2)30)24(31)26-19-12-17(40(32,33)34)9-11-20(19)38-3/h4-12,21H,1-3H3,(H,26,31)(H,32,33,34)(H,35,36,37)
InChIKey
KUTSQFFGSBGZKJ-UHFFFAOYSA-N
Compound name
2-[4-[[1-(2-methoxy-5-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.0549 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.06218 238.8
[M+Na]+ 641.04412 242.3
[M-H]- 617.04762 245.8
[M+NH4]+ 636.08872 240.3
[M+K]+ 657.01806 237.9
[M+H-H2O]+ 601.05216 231.1
[M+HCOO]- 663.05310 244.3
[M+CH3COO]- 677.06875 260.3
[M+Na-2H]- 639.02957 246.2
[M]+ 618.05435 247.1
[M]- 618.05545 247.1
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.