CID 21862568

108847-96-7

Structural Information

Molecular Formula
C12H9BrClNO3
SMILES
CC(=O)N1C=C(C2=CC(=C(C=C21)Cl)Br)OC(=O)C
InChI
InChI=1S/C12H9BrClNO3/c1-6(16)15-5-12(18-7(2)17)8-3-9(13)10(14)4-11(8)15/h3-5H,1-2H3
InChIKey
QOSOMKUVYQFRDU-UHFFFAOYSA-N
Compound name
(1-acetyl-5-bromo-6-chloroindol-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.94543 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.952706 160.2
[M+Na]+ 351.934648 176.0
[M-H]- 327.938154 167.5
[M+NH4]+ 346.979253 181.3
[M+K]+ 367.908588 163.6
[M+H-H2O]+ 311.942690 161.0
[M+HCOO]- 373.943631 176.8
[M+CH3COO]- 387.959281 202.4
[M+Na-2H]- 349.920096 164.2
[M]+ 328.94488142 185.8
[M]- 328.94597858 185.8
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.