CID 379707

Nsc664682

Structural Information

Molecular Formula
C14H9Cl2N3S
SMILES
C1C2=NC3=C(N2C(S1)C4=C(C=CC=C4Cl)Cl)C=CC=N3
InChI
InChI=1S/C14H9Cl2N3S/c15-8-3-1-4-9(16)12(8)14-19-10-5-2-6-17-13(10)18-11(19)7-20-14/h1-6,14H,7H2
InChIKey
XVUUYRULOQPAAT-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)-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

320.9894 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.99668 170.1
[M+Na]+ 343.97862 184.8
[M-H]- 319.98212 175.7
[M+NH4]+ 339.02322 188.7
[M+K]+ 359.95256 177.5
[M+H-H2O]+ 303.98666 163.3
[M+HCOO]- 365.98760 177.2
[M+CH3COO]- 380.00325 182.4
[M+Na-2H]- 341.96407 170.5
[M]+ 320.98885 177.1
[M]- 320.98995 177.1
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.