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 147.7
[M+Na]+ 266.99943 159.5
[M-H]- 243.00293 151.1
[M+NH4]+ 262.04403 167.0
[M+K]+ 282.97337 149.3
[M+H-H2O]+ 227.00747 145.9
[M+HCOO]- 289.00841 160.1
[M+CH3COO]- 303.02406 177.4
[M+Na-2H]- 264.98488 154.2
[M]+ 244.00966 152.0
[M]- 244.01076 152.0
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

patents stripe