CID 3074593

4h-thieno(2',3':4,5)pyrimido(2,1-b)benzoxazol-4-one, 2,3-dimethyl-

Structural Information

Molecular Formula
C14H10N2O2S
SMILES
CC1=C(SC2=C1C(=O)N3C4=CC=CC=C4OC3=N2)C
InChI
InChI=1S/C14H10N2O2S/c1-7-8(2)19-12-11(7)13(17)16-9-5-3-4-6-10(9)18-14(16)15-12/h3-6H,1-2H3
InChIKey
DUHZFZMPEGIVTD-UHFFFAOYSA-N
Compound name
13,14-dimethyl-8-oxa-12-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0463 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05358 157.0
[M+Na]+ 293.03552 174.0
[M-H]- 269.03902 164.6
[M+NH4]+ 288.08012 178.4
[M+K]+ 309.00946 169.9
[M+H-H2O]+ 253.04356 152.4
[M+HCOO]- 315.04450 176.4
[M+CH3COO]- 329.06015 172.5
[M+Na-2H]- 291.02097 161.8
[M]+ 270.04575 168.2
[M]- 270.04685 168.2
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.