CID 91810656

Apremilast (m23)

Structural Information

Molecular Formula
C10H9NO6
SMILES
C1=CC(=C(C(=C1)NC(=O)CO)C(=O)O)C(=O)O
InChI
InChI=1S/C10H9NO6/c12-4-7(13)11-6-3-1-2-5(9(14)15)8(6)10(16)17/h1-3,12H,4H2,(H,11,13)(H,14,15)(H,16,17)
InChIKey
SWINJNOTXKJEFQ-UHFFFAOYSA-N
Compound name
3-[(2-hydroxyacetyl)amino]phthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

239.04298 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.05026 147.5
[M+Na]+ 262.03220 153.6
[M-H]- 238.03570 147.4
[M+NH4]+ 257.07680 162.3
[M+K]+ 278.00614 152.1
[M+H-H2O]+ 222.04024 141.5
[M+HCOO]- 284.04118 167.0
[M+CH3COO]- 298.05683 186.8
[M+Na-2H]- 260.01765 149.0
[M]+ 239.04243 146.6
[M]- 239.04353 146.6
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