CID 462243

Men 10979

Structural Information

Molecular Formula
C16H14N4S2
SMILES
CCN1C2=C(C(=S)N(C3=C1N=CC=C3)C)SC4=C2N=CC=C4
InChI
InChI=1S/C16H14N4S2/c1-3-20-13-12-11(7-5-8-17-12)22-14(13)16(21)19(2)10-6-4-9-18-15(10)20/h4-9H,3H2,1-2H3
InChIKey
YRSMQXBXGMENSN-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-12-thia-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

45
Patents

326.06598 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07326 174.9
[M+Na]+ 349.05520 188.6
[M+NH4]+ 344.09980 183.3
[M+K]+ 365.02914 179.5
[M-H]- 325.05870 177.3
[M+Na-2H]- 347.04065 178.9
[M]+ 326.06543 178.7
[M]- 326.06653 178.7
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