CID 5278216

1,4-dihydro-2,3-benzodithiin-6-amine

Structural Information

Molecular Formula
C8H9NS2
SMILES
C1C2=C(CSS1)C=C(C=C2)N
InChI
InChI=1S/C8H9NS2/c9-8-2-1-6-4-10-11-5-7(6)3-8/h1-3H,4-5,9H2
InChIKey
YTWQLJJUNKXONY-UHFFFAOYSA-N
Compound name
1,4-dihydro-2,3-benzodithiin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

183.01764 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.02492 129.9
[M+Na]+ 206.00686 137.7
[M-H]- 182.01036 133.4
[M+NH4]+ 201.05146 151.1
[M+K]+ 221.98080 133.0
[M+H-H2O]+ 166.01490 124.9
[M+HCOO]- 228.01584 141.4
[M+CH3COO]- 242.03149 142.5
[M+Na-2H]- 203.99231 134.0
[M]+ 183.01709 127.6
[M]- 183.01819 127.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe