CID 42560

Forphenicine

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1=CC(=C(C=C1C(C(=O)O)N)O)C=O
InChI
InChI=1S/C9H9NO4/c10-8(9(13)14)5-1-2-6(4-11)7(12)3-5/h1-4,8,12H,10H2,(H,13,14)
InChIKey
MWSKDGPKFCWPOF-UHFFFAOYSA-N
Compound name
2-amino-2-(4-formyl-3-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

43
Patents

195.05316 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 139.1
[M+Na]+ 218.04238 146.4
[M-H]- 194.04588 140.1
[M+NH4]+ 213.08698 156.5
[M+K]+ 234.01632 144.3
[M+H-H2O]+ 178.05042 133.5
[M+HCOO]- 240.05136 160.2
[M+CH3COO]- 254.06701 181.4
[M+Na-2H]- 216.02783 141.6
[M]+ 195.05261 137.3
[M]- 195.05371 137.3
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