CID 3847385

1-(2-amino-1,3-benzothiazol-6-yl)ethan-1-one

Structural Information

Molecular Formula
C9H8N2OS
SMILES
CC(=O)C1=CC2=C(C=C1)N=C(S2)N
InChI
InChI=1S/C9H8N2OS/c1-5(12)6-2-3-7-8(4-6)13-9(10)11-7/h2-4H,1H3,(H2,10,11)
InChIKey
OKAQYTQTHTXQQH-UHFFFAOYSA-N
Compound name
1-(2-amino-1,3-benzothiazol-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

192.03574 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.043016 137.2
[M+Na]+ 215.024958 148.6
[M-H]- 191.028464 141.4
[M+NH4]+ 210.069563 159.0
[M+K]+ 230.998898 144.9
[M+H-H2O]+ 175.033000 131.6
[M+HCOO]- 237.033941 157.3
[M+CH3COO]- 251.049591 151.6
[M+Na-2H]- 213.010406 140.9
[M]+ 192.03519142 140.4
[M]- 192.03628858 140.4
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