CID 44146033

127126-02-7

Structural Information

Molecular Formula
C20H17Cl2N5O2S
SMILES
CC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C(=C(C=C3)Cl)Cl
InChI
InChI=1S/C20H17Cl2N5O2S/c1-13(28)29-12-11-27(10-2-9-23)15-5-3-14(4-6-15)25-26-20-24-17-8-7-16(21)18(22)19(17)30-20/h3-8H,2,10-12H2,1H3
InChIKey
FKUVGXDFBXBSGM-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.048 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.05528 215.6
[M+Na]+ 484.03722 227.0
[M-H]- 460.04072 223.5
[M+NH4]+ 479.08182 227.2
[M+K]+ 500.01116 219.7
[M+H-H2O]+ 444.04526 200.7
[M+HCOO]- 506.04620 226.3
[M+CH3COO]- 520.06185 246.8
[M+Na-2H]- 482.02267 215.1
[M]+ 461.04745 221.9
[M]- 461.04855 221.9
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.