CID 19839124

70590-48-6

Structural Information

Molecular Formula
C7H7NOS
SMILES
C1CC2=C(C(=O)C1)N=CS2
InChI
InChI=1S/C7H7NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h4H,1-3H2
InChIKey
ISBLAVGBVIOWID-UHFFFAOYSA-N
Compound name
6,7-dihydro-5H-1,3-benzothiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

153.02484 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.03212 127.8
[M+Na]+ 176.01406 137.3
[M-H]- 152.01756 131.4
[M+NH4]+ 171.05866 151.3
[M+K]+ 191.98800 135.0
[M+H-H2O]+ 136.02210 122.7
[M+HCOO]- 198.02304 145.0
[M+CH3COO]- 212.03869 142.0
[M+Na-2H]- 173.99951 131.8
[M]+ 153.02429 128.0
[M]- 153.02539 128.0
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