CID 3077900

Brn 4843898

Structural Information

Molecular Formula
C16H14N2S
SMILES
C1C2=C(C=CS2)N3C=CC=C3C(N1)C4=CC=CC=C4
InChI
InChI=1S/C16H14N2S/c1-2-5-12(6-3-1)16-14-7-4-9-18(14)13-8-10-19-15(13)11-17-16/h1-10,16-17H,11H2
InChIKey
POJIZNXDINVFNJ-UHFFFAOYSA-N
Compound name
9-phenyl-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.08777 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09505 162.7
[M+Na]+ 289.07699 172.4
[M-H]- 265.08049 169.8
[M+NH4]+ 284.12159 181.4
[M+K]+ 305.05093 169.1
[M+H-H2O]+ 249.08503 156.8
[M+HCOO]- 311.08597 178.6
[M+CH3COO]- 325.10162 174.5
[M+Na-2H]- 287.06244 164.2
[M]+ 266.08722 161.5
[M]- 266.08832 161.5
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.