CID 3070976

Brn 4491511

Structural Information

Molecular Formula
C14H8ClN3S
SMILES
C1=CC=C2C(=C1)C3=NN=CN3C4=C(S2)C=CC(=C4)Cl
InChI
InChI=1S/C14H8ClN3S/c15-9-5-6-13-11(7-9)18-8-16-17-14(18)10-3-1-2-4-12(10)19-13/h1-8H
InChIKey
UMQCIJDVLKRWSH-UHFFFAOYSA-N
Compound name
17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.01276 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.02004 160.3
[M+Na]+ 308.00198 173.6
[M-H]- 284.00548 164.9
[M+NH4]+ 303.04658 178.2
[M+K]+ 323.97592 170.0
[M+H-H2O]+ 268.01002 153.2
[M+HCOO]- 330.01096 170.4
[M+CH3COO]- 344.02661 172.4
[M+Na-2H]- 305.98743 165.9
[M]+ 285.01221 163.0
[M]- 285.01331 163.0
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

patents stripe