CID 2455016

796067-64-6

Structural Information

Molecular Formula
C14H10ClN3S
SMILES
C1CC2=C(C1)SC3=C2C(=NC(=N3)C4=CN=CC=C4)Cl
InChI
InChI=1S/C14H10ClN3S/c15-12-11-9-4-1-5-10(9)19-14(11)18-13(17-12)8-3-2-6-16-7-8/h2-3,6-7H,1,4-5H2
InChIKey
XPNAVQIJQPKQIK-UHFFFAOYSA-N
Compound name
12-chloro-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.02838 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.03566 159.9
[M+Na]+ 310.01760 176.8
[M+NH4]+ 305.06220 170.6
[M+K]+ 325.99154 168.9
[M-H]- 286.02110 164.5
[M+Na-2H]- 308.00305 167.9
[M]+ 287.02783 164.6
[M]- 287.02893 164.6
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.