CID 122450

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

Structural Information

Molecular Formula
C11H14NO3SSe
SMILES
CC1=[N+](C2=CC=CC=C2[Se]1)CCCS(=O)(=O)O
InChI
InChI=1S/C11H13NO3SSe/c1-9-12(7-4-8-16(13,14)15)10-5-2-3-6-11(10)17-9/h2-3,5-6H,4,7-8H2,1H3/p+1
InChIKey
WCQJTHXOGQICEL-UHFFFAOYSA-O
Compound name
3-(2-methyl-1,3-benzoselenazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.98596 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.99324 167.5
[M+Na]+ 342.97518 177.6
[M-H]- 318.97868 170.3
[M+NH4]+ 338.01978 185.6
[M+K]+ 358.94912 167.5
[M+H-H2O]+ 302.98322 164.2
[M+HCOO]- 364.98416 183.7
[M+CH3COO]- 378.99981 183.7
[M+Na-2H]- 340.96063 173.2
[M]+ 319.98541 172.1
[M]- 319.98651 172.1
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