CID 135460039

10130-29-7

Structural Information

Molecular Formula
C24H20N4O5S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC(=C(C)O)C(=O)NC4=CC=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C24H20N4O5S2/c1-14-8-13-19-21(22(14)35(31,32)33)34-24(26-19)16-9-11-18(12-10-16)27-28-20(15(2)29)23(30)25-17-6-4-3-5-7-17/h3-13,29H,1-2H3,(H,25,30)(H,31,32,33)
InChIKey
BTNCTWUHNXFUEN-UHFFFAOYSA-N
Compound name
2-[4-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

443
Patents

508.08752 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.09480 211.7
[M+Na]+ 531.07674 221.4
[M+NH4]+ 526.12134 216.0
[M+K]+ 547.05068 215.1
[M-H]- 507.08024 216.1
[M+Na-2H]- 529.06219 219.3
[M]+ 508.08697 214.9
[M]- 508.08807 214.9
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.