CID 3084823

1h,3h-naphtho[1,8-cd]pyran-1,3-dione, 6-[(2-aminophenyl)thio]-

Structural Information

Molecular Formula
C18H11NO3S
SMILES
C1=CC=C(C(=C1)N)SC2=C3C=CC=C4C3=C(C=C2)C(=O)OC4=O
InChI
InChI=1S/C18H11NO3S/c19-13-6-1-2-7-15(13)23-14-9-8-12-16-10(14)4-3-5-11(16)17(20)22-18(12)21/h1-9H,19H2
InChIKey
INCMZXBJTDCMCP-UHFFFAOYSA-N
Compound name
8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

321.04596 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.05324 170.4
[M+Na]+ 344.03518 180.1
[M-H]- 320.03868 178.7
[M+NH4]+ 339.07978 185.8
[M+K]+ 360.00912 175.4
[M+H-H2O]+ 304.04322 162.6
[M+HCOO]- 366.04416 185.6
[M+CH3COO]- 380.05981 182.0
[M+Na-2H]- 342.02063 175.8
[M]+ 321.04541 173.6
[M]- 321.04651 173.6
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

patents stripe