CID 24835008

5h-benzofuro(3,2-d)-1,3,4-thiadiazolo(3,2-a)pyrimidin-5-one, 2-methyl-

Structural Information

Molecular Formula
C12H7N3O2S
SMILES
CC1=NN2C(=O)C3=C(C4=CC=CC=C4O3)N=C2S1
InChI
InChI=1S/C12H7N3O2S/c1-6-14-15-11(16)10-9(13-12(15)18-6)7-4-2-3-5-8(7)17-10/h2-5H,1H3
InChIKey
OVQZGXPOGOEQIR-UHFFFAOYSA-N
Compound name
13-methyl-8-oxa-14-thia-11,12,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.0259 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.03318 151.8
[M+Na]+ 280.01512 168.9
[M-H]- 256.01862 158.0
[M+NH4]+ 275.05972 172.1
[M+K]+ 295.98906 165.1
[M+H-H2O]+ 240.02316 146.5
[M+HCOO]- 302.02410 170.6
[M+CH3COO]- 316.03975 167.1
[M+Na-2H]- 278.00057 157.9
[M]+ 257.02535 162.3
[M]- 257.02645 162.3
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.