CID 21806761

322012-65-7

Structural Information

Molecular Formula
C9H11N2OS
SMILES
C[N+]1=C(SC2=C1C=CC(=C2)OC)N
InChI
InChI=1S/C9H10N2OS/c1-11-7-4-3-6(12-2)5-8(7)13-9(11)10/h3-5,10H,1-2H3/p+1
InChIKey
KNTMUWQCLYTQAY-UHFFFAOYSA-O
Compound name
6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

195.0592 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.066476 136.3
[M+Na]+ 218.048418 148.3
[M-H]- 194.051924 141.1
[M+NH4]+ 213.093023 158.1
[M+K]+ 234.022358 139.3
[M+H-H2O]+ 178.056460 133.6
[M+HCOO]- 240.057401 156.9
[M+CH3COO]- 254.073051 177.8
[M+Na-2H]- 216.033866 143.0
[M]+ 195.05865142 139.6
[M]- 195.05974858 139.6
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