CID 369891

Nsc642086

Structural Information

Molecular Formula
C14H10ClN3S
SMILES
C1C2=NC3=C(N2C(S1)C4=CC=CC=C4Cl)C=CC=N3
InChI
InChI=1S/C14H10ClN3S/c15-10-5-2-1-4-9(10)14-18-11-6-3-7-16-13(11)17-12(18)8-19-14/h1-7,14H,8H2
InChIKey
MVSZNNNQYJQIHR-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-4-thia-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.02838 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.03566 162.3
[M+Na]+ 310.01760 176.3
[M-H]- 286.02110 168.5
[M+NH4]+ 305.06220 181.8
[M+K]+ 325.99154 169.6
[M+H-H2O]+ 270.02564 155.3
[M+HCOO]- 332.02658 174.8
[M+CH3COO]- 346.04223 175.4
[M+Na-2H]- 308.00305 164.3
[M]+ 287.02783 168.2
[M]- 287.02893 168.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.