CID 76416

1-acetyl-5-bromo-4-chloro-1h-indol-3-yl acetate

Structural Information

Molecular Formula
C12H9BrClNO3
SMILES
CC(=O)N1C=C(C2=C1C=CC(=C2Cl)Br)OC(=O)C
InChI
InChI=1S/C12H9BrClNO3/c1-6(16)15-5-10(18-7(2)17)11-9(15)4-3-8(13)12(11)14/h3-5H,1-2H3
InChIKey
DSHQTSIXXYZXGR-UHFFFAOYSA-N
Compound name
(1-acetyl-5-bromo-4-chloroindol-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

328.94543 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.95271 160.2
[M+Na]+ 351.93465 176.0
[M-H]- 327.93815 167.5
[M+NH4]+ 346.97925 181.3
[M+K]+ 367.90859 163.6
[M+H-H2O]+ 311.94269 161.0
[M+HCOO]- 373.94363 176.8
[M+CH3COO]- 387.95928 202.4
[M+Na-2H]- 349.92010 164.2
[M]+ 328.94488 185.8
[M]- 328.94598 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

patents stripe