CID 23091937

93282-20-3

Structural Information

Molecular Formula

C₉H₁₁N

SMILES

CC1=CC2=C(CNC2)C=C1

InChI

InChI=1S/C9H11N/c1-7-2-3-8-5-10-6-9(8)4-7/h2-4,10H,5-6H2,1H3

InChIKey

TZMYQGXSTSSHQV-UHFFFAOYSA-N

Compound name

5-methyl-2,3-dihydro-1H-isoindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 271
Patents: 133.08914 Da
Monoisotopic Mass: 1.2
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]+	134.096416	126.5
[M+Na]+	156.078358	134.9
[M-H]-	132.081864	128.4
[M+NH4]+	151.122963	149.5
[M+K]+	172.052298	131.6
[M+H-H2O]+	116.086400	120.9
[M+HCOO]-	178.087341	147.6
[M+CH3COO]-	192.102991	140.3
[M+Na-2H]-	154.063806	133.2
[M]+	133.08859142	123.5
[M]-	133.08968858	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe