CID 462250

Men 10880

Structural Information

Molecular Formula
C16H14N4OS
SMILES
CCN1C2=C(C(=S)N(C3=C1N=CC=C3)C)OC4=C2N=CC=C4
InChI
InChI=1S/C16H14N4OS/c1-3-20-13-12-11(7-5-8-17-12)21-14(13)16(22)19(2)10-6-4-9-18-15(10)20/h4-9H,3H2,1-2H3
InChIKey
SSUWZXRTDXAIQO-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-12-oxa-2,4,9,17-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,13(18),14,16-heptaene-10-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

310.08884 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 174.4
[M+Na]+ 333.07806 188.8
[M+NH4]+ 328.12266 182.1
[M+K]+ 349.05200 182.0
[M-H]- 309.08156 177.4
[M+Na-2H]- 331.06351 178.1
[M]+ 310.08829 178.0
[M]- 310.08939 178.0
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