CID 3078011

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

Structural Information

Molecular Formula
C19H13N5OS
SMILES
COC1=CC=C(C=C1)C2=NN=C3N2N=CC4=CC5=CC=CC=C5N=C4S3
InChI
InChI=1S/C19H13N5OS/c1-25-15-8-6-12(7-9-15)17-22-23-19-24(17)20-11-14-10-13-4-2-3-5-16(13)21-18(14)26-19/h2-11H,1H3
InChIKey
YZYOZJVEBJUMGP-UHFFFAOYSA-N
Compound name
6-(4-methoxyphenyl)-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

359.08408 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09136 184.2
[M+Na]+ 382.07330 200.5
[M+NH4]+ 377.11790 192.0
[M+K]+ 398.04724 192.5
[M-H]- 358.07680 188.1
[M+Na-2H]- 380.05875 192.1
[M]+ 359.08353 188.5
[M]- 359.08463 188.5
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.