CID 114271

Benzoselenazolium, 5-methoxy-2-methyl-3-(4-sulfobutyl)-, inner salt

Structural Information

Molecular Formula
C13H18NO4SSe
SMILES
CC1=[N+](C2=C([Se]1)C=CC(=C2)OC)CCCCS(=O)(=O)O
InChI
InChI=1S/C13H17NO4SSe/c1-10-14(7-3-4-8-19(15,16)17)12-9-11(18-2)5-6-13(12)20-10/h5-6,9H,3-4,7-8H2,1-2H3/p+1
InChIKey
YTFZCARIEOKVGU-UHFFFAOYSA-O
Compound name
4-(5-methoxy-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

364.01218 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.01946 179.6
[M+Na]+ 387.00140 189.2
[M-H]- 363.00490 182.3
[M+NH4]+ 382.04600 196.0
[M+K]+ 402.97534 179.3
[M+H-H2O]+ 347.00944 175.9
[M+HCOO]- 409.01038 195.2
[M+CH3COO]- 423.02603 192.9
[M+Na-2H]- 384.98685 184.0
[M]+ 364.01163 186.5
[M]- 364.01273 186.5
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.