CID 515184

1-phenoxathiin-2-ylethanamine

Structural Information

Molecular Formula
C14H13NOS
SMILES
CC(C1=CC2=C(C=C1)OC3=CC=CC=C3S2)N
InChI
InChI=1S/C14H13NOS/c1-9(15)10-6-7-12-14(8-10)17-13-5-3-2-4-11(13)16-12/h2-9H,15H2,1H3
InChIKey
RFMVTRYCELBBQG-UHFFFAOYSA-N
Compound name
1-phenoxathiin-2-ylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.0718 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07908 149.2
[M+Na]+ 266.06102 157.4
[M-H]- 242.06452 154.8
[M+NH4]+ 261.10562 167.7
[M+K]+ 282.03496 154.0
[M+H-H2O]+ 226.06906 143.0
[M+HCOO]- 288.07000 164.2
[M+CH3COO]- 302.08565 161.6
[M+Na-2H]- 264.04647 155.5
[M]+ 243.07125 150.0
[M]- 243.07235 150.0
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

No patent data available for this compound.