CID 3071473

137052-84-7

Structural Information

Molecular Formula
C19H18N2S
SMILES
C1CC2=C(C1)SC3=C2CNC(C4=CC=CN43)C5=CC=CC=C5
InChI
InChI=1S/C19H18N2S/c1-2-6-13(7-3-1)18-16-9-5-11-21(16)19-15(12-20-18)14-8-4-10-17(14)22-19/h1-3,5-7,9,11,18,20H,4,8,10,12H2
InChIKey
MSYVDIVUDJELJJ-UHFFFAOYSA-N
Compound name
7-phenyl-16-thia-2,8-diazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.11908 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.126356 175.6
[M+Na]+ 329.108298 185.5
[M-H]- 305.111804 184.2
[M+NH4]+ 324.152903 195.6
[M+K]+ 345.082238 181.1
[M+H-H2O]+ 289.116340 170.8
[M+HCOO]- 351.117281 190.1
[M+CH3COO]- 365.132931 186.8
[M+Na-2H]- 327.093746 173.7
[M]+ 306.11853142 174.8
[M]- 306.11962858 174.8
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.