CID 103137

65072-41-5

Structural Information

Molecular Formula
C23H21ClN4O3S2
SMILES
CCN(CC1=CC=CC=C1Cl)C2=CC(=C(C=C2)N=NC3=NC4=C(S3)C=C(C=C4)S(=O)(=O)O)C
InChI
InChI=1S/C23H21ClN4O3S2/c1-3-28(14-16-6-4-5-7-19(16)24)17-8-10-20(15(2)12-17)26-27-23-25-21-11-9-18(33(29,30)31)13-22(21)32-23/h4-13H,3,14H2,1-2H3,(H,29,30,31)
InChIKey
RAEKJFJPNAEJQQ-UHFFFAOYSA-N
Compound name
2-[[4-[(2-chlorophenyl)methyl-ethylamino]-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.07437 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.08165 215.2
[M+Na]+ 523.06359 229.0
[M+NH4]+ 518.10819 222.5
[M+K]+ 539.03753 218.6
[M-H]- 499.06709 222.5
[M+Na-2H]- 521.04904 224.7
[M]+ 500.07382 220.5
[M]- 500.07492 220.5
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.