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

29
Patents

153.02484 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.032116 127.8
[M+Na]+ 176.014058 137.3
[M-H]- 152.017564 131.4
[M+NH4]+ 171.058663 151.3
[M+K]+ 191.987998 135.0
[M+H-H2O]+ 136.022100 122.7
[M+HCOO]- 198.023041 145.0
[M+CH3COO]- 212.038691 142.0
[M+Na-2H]- 173.999506 131.8
[M]+ 153.02429142 128.0
[M]- 153.02538858 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