CID 3009112

2-(3-hydroxypropyl)-1,2-benzothiazole-3-thione

Structural Information

Molecular Formula
C10H11NOS2
SMILES
C1=CC=C2C(=C1)C(=S)N(S2)CCCO
InChI
InChI=1S/C10H11NOS2/c12-7-3-6-11-10(13)8-4-1-2-5-9(8)14-11/h1-2,4-5,12H,3,6-7H2
InChIKey
IVCHTNYRVPKUHV-UHFFFAOYSA-N
Compound name
2-(3-hydroxypropyl)-1,2-benzothiazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.02821 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03549 143.2
[M+Na]+ 248.01743 155.2
[M-H]- 224.02093 146.0
[M+NH4]+ 243.06203 163.9
[M+K]+ 263.99137 149.2
[M+H-H2O]+ 208.02547 138.4
[M+HCOO]- 270.02641 156.6
[M+CH3COO]- 284.04206 156.5
[M+Na-2H]- 246.00288 145.3
[M]+ 225.02766 148.2
[M]- 225.02876 148.2
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.