CID 16984

3-(methylamino)-2,1-benzisothiazole

Structural Information

Molecular Formula
C8H8N2S
SMILES
CNC1=C2C=CC=CC2=NS1
InChI
InChI=1S/C8H8N2S/c1-9-8-6-4-2-3-5-7(6)10-11-8/h2-5,9H,1H3
InChIKey
ARUJVDNZYGIUGB-UHFFFAOYSA-N
Compound name
N-methyl-2,1-benzothiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

164.04082 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04810 128.5
[M+Na]+ 187.03004 139.8
[M-H]- 163.03354 133.0
[M+NH4]+ 182.07464 151.7
[M+K]+ 203.00398 136.3
[M+H-H2O]+ 147.03808 122.9
[M+HCOO]- 209.03902 150.3
[M+CH3COO]- 223.05467 143.6
[M+Na-2H]- 185.01549 135.5
[M]+ 164.04027 131.9
[M]- 164.04137 131.9
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