CID 11701559

108761-33-7

Structural Information

Molecular Formula

C₁₂H₁₀ClNO₃

SMILES

CC(=O)N1C=C(C2=C1C=C(C=C2)Cl)OC(=O)C

InChI

InChI=1S/C12H10ClNO3/c1-7(15)14-6-12(17-8(2)16)10-4-3-9(13)5-11(10)14/h3-6H,1-2H3

InChIKey

XOHGAYIKCAZFFX-UHFFFAOYSA-N

Compound name

(1-acetyl-6-chloroindol-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 251.03493 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.04221	150.7
[M+Na]+	274.02415	162.7
[M-H]-	250.02765	155.1
[M+NH4]+	269.06875	170.9
[M+K]+	289.99809	158.7
[M+H-H2O]+	234.03219	145.4
[M+HCOO]-	296.03313	169.5
[M+CH3COO]-	310.04878	192.1
[M+Na-2H]-	272.00960	154.1
[M]+	251.03438	157.9
[M]-	251.03548	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe