CID 688554

2-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)-4-methylpentanoic acid

Structural Information

Molecular Formula
C14H15NO4
SMILES
CC(C)C[C@@H](C(=O)O)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C14H15NO4/c1-8(2)7-11(14(18)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,8,11H,7H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKey
RMOSZIHTPMEZAP-NSHDSACASA-N
Compound name
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

150
Patents

261.1001 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.107376 157.6
[M+Na]+ 284.089318 165.1
[M-H]- 260.092824 159.6
[M+NH4]+ 279.133923 175.1
[M+K]+ 300.063258 162.6
[M+H-H2O]+ 244.097360 151.7
[M+HCOO]- 306.098301 175.2
[M+CH3COO]- 320.113951 196.2
[M+Na-2H]- 282.074766 157.0
[M]+ 261.09955142 159.0
[M]- 261.10064858 159.0
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