CID 23042

Methylseleno-2-benzoic acid

Structural Information

Molecular Formula
C8H8O2Se
SMILES
C[Se]C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C8H8O2Se/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
QWLIHSCHURTGJX-UHFFFAOYSA-N
Compound name
2-methylselanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

215.96895 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.976226 141.4
[M+Na]+ 238.958168 148.9
[M-H]- 214.961674 143.6
[M+NH4]+ 234.002773 161.5
[M+K]+ 254.932108 146.7
[M+H-H2O]+ 198.966210 135.6
[M+HCOO]- 260.967151 163.5
[M+CH3COO]- 274.982801 176.1
[M+Na-2H]- 236.943616 146.0
[M]+ 215.96840142 141.4
[M]- 215.96949858 141.4
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