CID 118584

33979-43-0

Structural Information

Molecular Formula
C20H17Cl2N5O2S
SMILES
CC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=CC(=C(C=C3S2)Cl)Cl
InChI
InChI=1S/C20H17Cl2N5O2S/c1-13(28)29-10-9-27(8-2-7-23)15-5-3-14(4-6-15)25-26-20-24-18-11-16(21)17(22)12-19(18)30-20/h3-6,11-12H,2,8-10H2,1H3
InChIKey
QRXUCDVMWAKUQV-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
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 202.0
[M+Na]+ 484.03722 214.5
[M+NH4]+ 479.08182 206.1
[M+K]+ 500.01116 202.6
[M-H]- 460.04072 200.1
[M+Na-2H]- 482.02267 206.4
[M]+ 461.04745 203.3
[M]- 461.04855 203.3
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.