CID 3078209

Brn 5985837

Structural Information

Molecular Formula
C18H19N3OS
SMILES
C1CCC2=C(CC1)SC3=C2C(=O)N(C(=N3)CC4=CC=CC=C4)N
InChI
InChI=1S/C18H19N3OS/c19-21-15(11-12-7-3-1-4-8-12)20-17-16(18(21)22)13-9-5-2-6-10-14(13)23-17/h1,3-4,7-8H,2,5-6,9-11,19H2
InChIKey
ZGALIQYPWPFFLR-UHFFFAOYSA-N
Compound name
4-amino-5-benzyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12488 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13216 177.5
[M+Na]+ 348.11410 186.4
[M-H]- 324.11760 184.8
[M+NH4]+ 343.15870 192.5
[M+K]+ 364.08804 183.8
[M+H-H2O]+ 308.12214 170.1
[M+HCOO]- 370.12308 192.4
[M+CH3COO]- 384.13873 187.9
[M+Na-2H]- 346.09955 179.2
[M]+ 325.12433 176.1
[M]- 325.12543 176.1
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.