CID 103137

Einecs 265-371-5

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 218.0
[M+Na]+ 523.06359 227.9
[M-H]- 499.06709 230.4
[M+NH4]+ 518.10819 228.6
[M+K]+ 539.03753 220.8
[M+H-H2O]+ 483.07163 209.6
[M+HCOO]- 545.07257 230.7
[M+CH3COO]- 559.08822 245.1
[M+Na-2H]- 521.04904 221.5
[M]+ 500.07382 228.9
[M]- 500.07492 228.9
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.