CID 68908

Forfenimex

Structural Information

Molecular Formula
C9H11NO4
SMILES
C1=CC(=C(C=C1[C@@H](C(=O)O)N)O)CO
InChI
InChI=1S/C9H11NO4/c10-8(9(13)14)5-1-2-6(4-11)7(12)3-5/h1-3,8,11-12H,4,10H2,(H,13,14)/t8-/m0/s1
InChIKey
JRBXPUUAYKCCLQ-QMMMGPOBSA-N
Compound name
(2S)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

35
References

10093
Patents

197.0688 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.076076 141.0
[M+Na]+ 220.058018 147.6
[M-H]- 196.061524 140.6
[M+NH4]+ 215.102623 157.7
[M+K]+ 236.031958 145.3
[M+H-H2O]+ 180.066060 135.5
[M+HCOO]- 242.067001 160.4
[M+CH3COO]- 256.082651 179.9
[M+Na-2H]- 218.043466 142.9
[M]+ 197.06825142 138.0
[M]- 197.06934858 138.0
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