CID 170918

Benzothiazolium, 3-ethyl-2-sulfo-, inner salt

Structural Information

Molecular Formula
C9H10NO3S2
SMILES
CC[N+]1=C(SC2=CC=CC=C21)S(=O)(=O)O
InChI
InChI=1S/C9H9NO3S2/c1-2-10-7-5-3-4-6-8(7)14-9(10)15(11,12)13/h3-6H,2H2,1H3/p+1
InChIKey
TXEMEBFCLLLUKO-UHFFFAOYSA-O
Compound name
3-ethyl-1,3-benzothiazol-3-ium-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

244.01021 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.01749 145.7
[M+Na]+ 266.99943 159.3
[M+NH4]+ 262.04403 154.8
[M+K]+ 282.97337 152.9
[M-H]- 243.00293 147.7
[M+Na-2H]- 264.98488 151.0
[M]+ 244.00966 149.5
[M]- 244.01076 149.5
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

patents stripe