CID 22490

2786-31-4

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

733
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 125.1
[M+Na]+ 173.02697 137.0
[M-H]- 149.03047 130.1
[M+NH4]+ 168.07157 148.9
[M+K]+ 189.00091 128.6
[M+H-H2O]+ 133.03501 122.7
[M+HCOO]- 195.03595 145.7
[M+CH3COO]- 209.05160 166.9
[M+Na-2H]- 171.01242 133.7
[M]+ 150.03720 127.7
[M]- 150.03830 127.7
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.