CID 225946

N-phthaloyl-dl-methionine

Structural Information

Molecular Formula
C13H13NO4S
SMILES
CSCCC(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H13NO4S/c1-19-7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
InChIKey
VMTKJVHNTIEOCU-UHFFFAOYSA-N
Compound name
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

279.05652 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.06380 161.3
[M+Na]+ 302.04574 169.5
[M-H]- 278.04924 163.4
[M+NH4]+ 297.09034 178.8
[M+K]+ 318.01968 166.0
[M+H-H2O]+ 262.05378 155.7
[M+HCOO]- 324.05472 175.0
[M+CH3COO]- 338.07037 195.9
[M+Na-2H]- 300.03119 159.9
[M]+ 279.05597 165.5
[M]- 279.05707 165.5
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