CID 175439

Einecs 277-353-4

Structural Information

Molecular Formula
C23H24BrN5O5S
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=NC3=C(S2)C=C(C=C3)Br
InChI
InChI=1S/C23H24BrN5O5S/c1-14(30)25-21-13-18(29(8-10-33-15(2)31)9-11-34-16(3)32)5-7-19(21)27-28-23-26-20-6-4-17(24)12-22(20)35-23/h4-7,12-13H,8-11H2,1-3H3,(H,25,30)
InChIKey
VVDSYYZNKFUVAG-UHFFFAOYSA-N
Compound name
2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

561.0682 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.07548 213.5
[M+Na]+ 584.05742 220.6
[M-H]- 560.06092 225.4
[M+NH4]+ 579.10202 224.0
[M+K]+ 600.03136 210.7
[M+H-H2O]+ 544.06546 208.1
[M+HCOO]- 606.06640 233.4
[M+CH3COO]- 620.08205 257.1
[M+Na-2H]- 582.04287 215.8
[M]+ 561.06765 242.1
[M]- 561.06875 242.1
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.