CID 114284

63815-99-6

Structural Information

Molecular Formula
C12H16NO2S
SMILES
CC1=CC2=C(C=C1OC)SC(=[N+]2CCO)C
InChI
InChI=1S/C12H16NO2S/c1-8-6-10-12(7-11(8)15-3)16-9(2)13(10)4-5-14/h6-7,14H,4-5H2,1-3H3/q+1
InChIKey
CDXJUOQHHSYGQN-UHFFFAOYSA-N
Compound name
2-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.09018 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09746 150.3
[M+Na]+ 261.07940 162.0
[M-H]- 237.08290 154.0
[M+NH4]+ 256.12400 170.4
[M+K]+ 277.05334 152.5
[M+H-H2O]+ 221.08744 147.7
[M+HCOO]- 283.08838 168.2
[M+CH3COO]- 297.10403 183.2
[M+Na-2H]- 259.06485 154.8
[M]+ 238.08963 156.2
[M]- 238.09073 156.2
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.