CID 114274

Benzoselenazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt

Structural Information

Molecular Formula
C12H16NO3SSe
SMILES
CC1=[N+](C2=CC=CC=C2[Se]1)CCCCS(=O)(=O)O
InChI
InChI=1S/C12H15NO3SSe/c1-10-13(8-4-5-9-17(14,15)16)11-6-2-3-7-12(11)18-10/h2-3,6-7H,4-5,8-9H2,1H3/p+1
InChIKey
JKDDPMLHQDFOGO-UHFFFAOYSA-O
Compound name
4-(2-methyl-1,3-benzoselenazol-3-ium-3-yl)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.00162 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.00890 166.3
[M+Na]+ 356.99084 179.7
[M+NH4]+ 352.03544 174.4
[M+K]+ 372.96478 173.8
[M-H]- 332.99434 167.9
[M+Na-2H]- 354.97629 170.9
[M]+ 334.00107 169.4
[M]- 334.00217 169.4
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.