CID 3038474

Isalsteine

Structural Information

Molecular Formula
C14H15NO6S
SMILES
CC(C(=O)NCC(=O)O)SC1(OC2=CC=CC=C2C(=O)O1)C
InChI
InChI=1S/C14H15NO6S/c1-8(12(18)15-7-11(16)17)22-14(2)20-10-6-4-3-5-9(10)13(19)21-14/h3-6,8H,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKey
DXSXAJGKYKXYMX-UHFFFAOYSA-N
Compound name
2-[2-[(2-methyl-4-oxo-1,3-benzodioxin-2-yl)sulfanyl]propanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

266
Patents

325.062 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06928 170.1
[M+Na]+ 348.05122 175.4
[M-H]- 324.05472 173.8
[M+NH4]+ 343.09582 183.5
[M+K]+ 364.02516 175.8
[M+H-H2O]+ 308.05926 164.3
[M+HCOO]- 370.06020 181.2
[M+CH3COO]- 384.07585 205.7
[M+Na-2H]- 346.03667 173.8
[M]+ 325.06145 174.4
[M]- 325.06255 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.