CID 14008824

104495-87-6

Structural Information

Molecular Formula
C21H20Cl2N4O4S
SMILES
CC(=O)OCCN(CCOC(=O)C)C1=CC=C(C=C1)N=NC2=NC3=CC(=C(C=C3S2)Cl)Cl
InChI
InChI=1S/C21H20Cl2N4O4S/c1-13(28)30-9-7-27(8-10-31-14(2)29)16-5-3-15(4-6-16)25-26-21-24-19-11-17(22)18(23)12-20(19)32-21/h3-6,11-12H,7-10H2,1-2H3
InChIKey
NEGIOJOAQRZRLF-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.05823 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.06551 214.7
[M+Na]+ 517.04745 223.0
[M-H]- 493.05095 225.0
[M+NH4]+ 512.09205 226.6
[M+K]+ 533.02139 218.8
[M+H-H2O]+ 477.05549 206.5
[M+HCOO]- 539.05643 228.4
[M+CH3COO]- 553.07208 246.3
[M+Na-2H]- 515.03290 214.8
[M]+ 494.05768 230.0
[M]- 494.05878 230.0
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.