CID 87588

18339-14-5

Structural Information

Molecular Formula
C12H16N2OS
SMILES
CN(C)CCCN1C(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C12H16N2OS/c1-13(2)8-5-9-14-12(15)10-6-3-4-7-11(10)16-14/h3-4,6-7H,5,8-9H2,1-2H3
InChIKey
OGWXHSCYJOUWCU-UHFFFAOYSA-N
Compound name
2-[3-(dimethylamino)propyl]-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.09833 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.105606 150.9
[M+Na]+ 259.087548 161.2
[M-H]- 235.091054 156.4
[M+NH4]+ 254.132153 171.9
[M+K]+ 275.061488 158.1
[M+H-H2O]+ 219.095590 144.3
[M+HCOO]- 281.096531 172.0
[M+CH3COO]- 295.112181 195.6
[M+Na-2H]- 257.072996 154.4
[M]+ 236.09778142 157.9
[M]- 236.09887858 157.9
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

No patent data available for this compound.