CID 366935

Nsc636098

Structural Information

Molecular Formula
C7H6NS2
SMILES
CC1=CC=CC2=NS[S+]=C12
InChI
InChI=1S/C7H6NS2/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3/q+1
InChIKey
PQDGYSAQQGQFSO-UHFFFAOYSA-N
Compound name
7-methyl-1,2,3-benzodithiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.99417 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.00145 124.9
[M+Na]+ 190.98339 137.6
[M-H]- 166.98689 129.8
[M+NH4]+ 186.02799 148.2
[M+K]+ 206.95733 128.4
[M+H-H2O]+ 150.99143 123.0
[M+HCOO]- 212.99237 140.2
[M+CH3COO]- 227.00802 169.1
[M+Na-2H]- 188.96884 131.6
[M]+ 167.99362 127.9
[M]- 167.99472 127.9
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.