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]+ 307.12636 175.6
[M+Na]+ 329.10830 185.5
[M-H]- 305.11180 184.2
[M+NH4]+ 324.15290 195.6
[M+K]+ 345.08224 181.1
[M+H-H2O]+ 289.11634 170.8
[M+HCOO]- 351.11728 190.1
[M+CH3COO]- 365.13293 186.8
[M+Na-2H]- 327.09375 173.7
[M]+ 306.11853 174.8
[M]- 306.11963 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.