CID 44152950

94782-52-2

Structural Information

Molecular Formula
C18H21Cl2N3O5S
SMILES
CCN(CC)C1=C(C=C(C(=C1)OC)N=NC2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl)OC
InChI
InChI=1S/C18H21Cl2N3O5S/c1-5-23(6-2)15-10-16(27-3)14(9-17(15)28-4)22-21-13-7-12(20)18(8-11(13)19)29(24,25)26/h7-10H,5-6H2,1-4H3,(H,24,25,26)
InChIKey
TXJAVXCKNVMJID-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[[4-(diethylamino)-2,5-dimethoxyphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

461.0579 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.06518 203.1
[M+Na]+ 484.04712 211.9
[M-H]- 460.05062 212.9
[M+NH4]+ 479.09172 214.6
[M+K]+ 500.02106 208.0
[M+H-H2O]+ 444.05516 196.0
[M+HCOO]- 506.05610 216.0
[M+CH3COO]- 520.07175 240.8
[M+Na-2H]- 482.03257 204.1
[M]+ 461.05735 216.6
[M]- 461.05845 216.6
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.