CID 3078012

1,2,4-triazolo(3',4':2,3)(1,3,4)thiadiazepino(7,6-b)quinoline, 3-(4-chlorophenyl)-

Structural Information

Molecular Formula
C18H10ClN5S
SMILES
C1=CC=C2C(=C1)C=C3C=NN4C(=NN=C4SC3=N2)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C18H10ClN5S/c19-14-7-5-11(6-8-14)16-22-23-18-24(16)20-10-13-9-12-3-1-2-4-15(12)21-17(13)25-18/h1-10H
InChIKey
QALAKHXWSGYCOM-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.03455 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.04183 182.6
[M+Na]+ 386.02377 197.8
[M-H]- 362.02727 188.1
[M+NH4]+ 381.06837 194.8
[M+K]+ 401.99771 192.5
[M+H-H2O]+ 346.03181 172.1
[M+HCOO]- 408.03275 191.5
[M+CH3COO]- 422.04840 193.1
[M+Na-2H]- 384.00922 188.2
[M]+ 363.03400 186.7
[M]- 363.03510 186.7
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.