CID 3009111

3-[(z)-1,2-benzodithiol-3-ylideneamino]propan-1-ol

Structural Information

Molecular Formula
C10H11NOS2
SMILES
C1=CC=C2C(=C1)C(=NCCCO)SS2
InChI
InChI=1S/C10H11NOS2/c12-7-3-6-11-10-8-4-1-2-5-9(8)13-14-10/h1-2,4-5,12H,3,6-7H2
InChIKey
RBHJUUKFBOGHKA-UHFFFAOYSA-N
Compound name
3-(1,2-benzodithiol-3-ylideneamino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.02821 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03549 143.4
[M+Na]+ 248.01743 154.1
[M-H]- 224.02093 148.5
[M+NH4]+ 243.06203 165.5
[M+K]+ 263.99137 148.8
[M+H-H2O]+ 208.02547 138.4
[M+HCOO]- 270.02641 160.4
[M+CH3COO]- 284.04206 157.2
[M+Na-2H]- 246.00288 147.5
[M]+ 225.02766 148.5
[M]- 225.02876 148.5
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.