CID 3059071

Brn 5590135

Structural Information

Molecular Formula
C15H12N2O2S
SMILES
C1C2COC(O2)(C3=NC4=CC=CC=C4N31)C5=CC=CS5
InChI
InChI=1S/C15H12N2O2S/c1-2-5-12-11(4-1)16-14-15(13-6-3-7-20-13)18-9-10(19-15)8-17(12)14/h1-7,10H,8-9H2
InChIKey
XFQDQISQBJOTLM-UHFFFAOYSA-N
Compound name
1-thiophen-2-yl-14,15-dioxa-3,10-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4,6,8-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.06195 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06923 156.4
[M+Na]+ 307.05117 169.3
[M-H]- 283.05467 164.9
[M+NH4]+ 302.09577 179.1
[M+K]+ 323.02511 167.8
[M+H-H2O]+ 267.05921 152.6
[M+HCOO]- 329.06015 171.5
[M+CH3COO]- 343.07580 170.5
[M+Na-2H]- 305.03662 160.5
[M]+ 284.06140 163.5
[M]- 284.06250 163.5
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.