CID 954465

2-(2,3-dihydro-1h-isoindol-2-yl)acetic acid

Structural Information

Molecular Formula
C10H11NO2
SMILES
C1C2=CC=CC=C2CN1CC(=O)O
InChI
InChI=1S/C10H11NO2/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11/h1-4H,5-7H2,(H,12,13)
InChIKey
HZUNEPIRTFDGOT-UHFFFAOYSA-N
Compound name
2-(1,3-dihydroisoindol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

177.07898 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.08626 136.9
[M+Na]+ 200.06820 144.6
[M-H]- 176.07170 138.7
[M+NH4]+ 195.11280 157.8
[M+K]+ 216.04214 142.0
[M+H-H2O]+ 160.07624 130.9
[M+HCOO]- 222.07718 157.2
[M+CH3COO]- 236.09283 177.2
[M+Na-2H]- 198.05365 141.8
[M]+ 177.07843 135.8
[M]- 177.07953 135.8
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