CID 112619

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

Structural Information

Molecular Formula
C12H16NO3SSe
SMILES
CC1=[N+](C2=CC=CC=C2[Se]1)CCC(C)S(=O)(=O)O
InChI
InChI=1S/C12H15NO3SSe/c1-9(17(14,15)16)7-8-13-10(2)18-12-6-4-3-5-11(12)13/h3-6,9H,7-8H2,1-2H3/p+1
InChIKey
JGGOQOPULSUBIT-UHFFFAOYSA-O
Compound name
4-(2-methyl-1,3-benzoselenazol-3-ium-3-yl)butane-2-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 171.8
[M+Na]+ 356.99084 180.9
[M-H]- 332.99434 174.4
[M+NH4]+ 352.03544 189.2
[M+K]+ 372.96478 171.2
[M+H-H2O]+ 316.99888 168.4
[M+HCOO]- 378.99982 186.5
[M+CH3COO]- 393.01547 187.4
[M+Na-2H]- 354.97629 176.0
[M]+ 334.00107 176.0
[M]- 334.00217 176.0
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.