CID 47946

Selenoaspirine

Structural Information

Molecular Formula
C9H8O3Se
SMILES
CC(=O)[Se]C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C9H8O3Se/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
DPMXBHNNOATSAP-UHFFFAOYSA-N
Compound name
2-acetylselanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.96387 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.97115 147.8
[M+Na]+ 266.95309 154.8
[M-H]- 242.95659 149.9
[M+NH4]+ 261.99769 166.5
[M+K]+ 282.92703 152.8
[M+H-H2O]+ 226.96113 141.7
[M+HCOO]- 288.96207 169.0
[M+CH3COO]- 302.97772 181.2
[M+Na-2H]- 264.93854 150.7
[M]+ 243.96332 148.3
[M]- 243.96442 148.3
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.