CID 117029

Benzothiazolium, 3-ethyl-2-methyl-5-phenyl-, iodide

Structural Information

Molecular Formula
C16H16NS
SMILES
CC[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CC=C3)C
InChI
InChI=1S/C16H16NS/c1-3-17-12(2)18-16-10-9-14(11-15(16)17)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3/q+1
InChIKey
KKZHKCAREOPMGM-UHFFFAOYSA-N
Compound name
3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

254.10034 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10762 157.4
[M+Na]+ 277.08956 168.9
[M-H]- 253.09306 165.3
[M+NH4]+ 272.13416 177.1
[M+K]+ 293.06350 157.7
[M+H-H2O]+ 237.09760 153.2
[M+HCOO]- 299.09854 176.7
[M+CH3COO]- 313.11419 188.7
[M+Na-2H]- 275.07501 162.7
[M]+ 254.09979 161.0
[M]- 254.10089 161.0
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