CID 170922

50850-92-5

Structural Information

Molecular Formula
C8H8N2S2
SMILES
CSC1=CC2=C(C=C1)N=C(S2)N
InChI
InChI=1S/C8H8N2S2/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
InChIKey
GOZAEIXYKHDTMD-UHFFFAOYSA-N
Compound name
6-methylsulfanyl-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

84
Patents

196.0129 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.02018 134.3
[M+Na]+ 219.00212 146.7
[M-H]- 195.00562 138.2
[M+NH4]+ 214.04672 156.4
[M+K]+ 234.97606 141.5
[M+H-H2O]+ 179.01016 129.3
[M+HCOO]- 241.01110 149.7
[M+CH3COO]- 255.02675 148.5
[M+Na-2H]- 216.98757 137.5
[M]+ 196.01235 138.0
[M]- 196.01345 138.0
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