CID 368653

Nsc639770

Structural Information

Molecular Formula
C12H13NO3Se
SMILES
CC(C)C(C(=O)O)N1C(=O)C2=CC=CC=C2[Se]1
InChI
InChI=1S/C12H13NO3Se/c1-7(2)10(12(15)16)13-11(14)8-5-3-4-6-9(8)17-13/h3-7,10H,1-2H3,(H,15,16)
InChIKey
PQRZACKLKUQODJ-UHFFFAOYSA-N
Compound name
3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

299.00607 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.01335 162.3
[M+Na]+ 321.99529 170.7
[M-H]- 297.99879 164.5
[M+NH4]+ 317.03989 180.5
[M+K]+ 337.96923 167.7
[M+H-H2O]+ 282.00333 155.6
[M+HCOO]- 344.00427 182.1
[M+CH3COO]- 358.01992 192.3
[M+Na-2H]- 319.98074 163.4
[M]+ 299.00552 165.1
[M]- 299.00662 165.1
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

patents stripe