CID 612012

2-phenoxathiinamine

Structural Information

Molecular Formula
C12H9NOS
SMILES
C1=CC=C2C(=C1)OC3=C(S2)C=C(C=C3)N
InChI
InChI=1S/C12H9NOS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7H,13H2
InChIKey
PTJUVPGWNLXDFK-UHFFFAOYSA-N
Compound name
phenoxathiin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

215.04048 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.04776 139.3
[M+Na]+ 238.02970 148.9
[M-H]- 214.03320 145.3
[M+NH4]+ 233.07430 159.1
[M+K]+ 254.00364 145.3
[M+H-H2O]+ 198.03774 133.4
[M+HCOO]- 260.03868 156.1
[M+CH3COO]- 274.05433 152.7
[M+Na-2H]- 236.01515 147.8
[M]+ 215.03993 140.0
[M]- 215.04103 140.0
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

patents stripe