CID 145887933

1427404-27-0

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₃

SMILES

COC1=C(C=C2C(=C1)CCN2C(=O)CCl)OC

InChI

InChI=1S/C12H14ClNO3/c1-16-10-5-8-3-4-14(12(15)7-13)9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3

InChIKey

VKDCSZFVYAIHPK-UHFFFAOYSA-N

Compound name

2-chloro-1-(5,6-dimethoxy-2,3-dihydroindol-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 255.06622 Da
Monoisotopic Mass: 1.9
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]+	256.073496	154.6
[M+Na]+	278.055438	164.5
[M-H]-	254.058944	158.1
[M+NH4]+	273.100043	174.5
[M+K]+	294.029378	161.0
[M+H-H2O]+	238.063480	149.1
[M+HCOO]-	300.064421	171.3
[M+CH3COO]-	314.080071	193.3
[M+Na-2H]-	276.040886	157.2
[M]+	255.06567142	160.2
[M]-	255.06676858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe