CID 789675

130506-75-1

Structural Information

Molecular Formula
C19H18N2OS
SMILES
C1CCC2=CC3=C(N=C2CC1)SC(=C3N)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H18N2OS/c20-16-14-11-13-9-5-2-6-10-15(13)21-19(14)23-18(16)17(22)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,20H2
InChIKey
FFEJFZLYSMGADE-UHFFFAOYSA-N
Compound name
(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.11398 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12126 176.9
[M+Na]+ 345.10320 184.0
[M-H]- 321.10670 185.0
[M+NH4]+ 340.14780 192.7
[M+K]+ 361.07714 181.9
[M+H-H2O]+ 305.11124 170.8
[M+HCOO]- 367.11218 191.7
[M+CH3COO]- 381.12783 187.1
[M+Na-2H]- 343.08865 177.9
[M]+ 322.11343 174.4
[M]- 322.11453 174.4
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.