CID 20754722

1-(5-amino-2,3-dihydro-1h-isoindol-2-yl)ethan-1-one

Structural Information

Molecular Formula
C10H12N2O
SMILES
CC(=O)N1CC2=C(C1)C=C(C=C2)N
InChI
InChI=1S/C10H12N2O/c1-7(13)12-5-8-2-3-10(11)4-9(8)6-12/h2-4H,5-6,11H2,1H3
InChIKey
YIOYWZUOBVMFGA-UHFFFAOYSA-N
Compound name
1-(5-amino-1,3-dihydroisoindol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

176.09496 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.10224 137.4
[M+Na]+ 199.08418 145.9
[M-H]- 175.08768 140.5
[M+NH4]+ 194.12878 159.0
[M+K]+ 215.05812 143.2
[M+H-H2O]+ 159.09222 131.3
[M+HCOO]- 221.09316 159.5
[M+CH3COO]- 235.10881 182.4
[M+Na-2H]- 197.06963 141.6
[M]+ 176.09441 135.4
[M]- 176.09551 135.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe