CID 22490

3-methylbenzothiazolium iodide

Structural Information

Molecular Formula
C8H8NS
SMILES
C[N+]1=CSC2=CC=CC=C21
InChI
InChI=1S/C8H8NS/c1-9-6-10-8-5-3-2-4-7(8)9/h2-6H,1H3/q+1
InChIKey
UKJRKKQWBUZLPP-UHFFFAOYSA-N
Compound name
3-methyl-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

590
Patents

150.03775 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.04503 122.3
[M+Na]+ 173.02697 139.1
[M+NH4]+ 168.07157 134.5
[M+K]+ 189.00091 131.8
[M-H]- 149.03047 127.5
[M+Na-2H]- 171.01242 131.5
[M]+ 150.03720 127.2
[M]- 150.03830 127.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe