CID 3078018

1,2,4-triazolo(3',4':2,3)(1,3,4)thiadiazepino(7,6-b)quinoline, 9-methoxy-3-phenyl-

Structural Information

Molecular Formula
C19H13N5OS
SMILES
COC1=CC2=CC3=C(N=C2C=C1)SC4=NN=C(N4N=C3)C5=CC=CC=C5
InChI
InChI=1S/C19H13N5OS/c1-25-15-7-8-16-13(10-15)9-14-11-20-24-17(12-5-3-2-4-6-12)22-23-19(24)26-18(14)21-16/h2-11H,1H3
InChIKey
HDTIPLSRLKTLHZ-UHFFFAOYSA-N
Compound name
14-methoxy-6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-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 186.2
[M+Na]+ 382.07330 199.5
[M-H]- 358.07680 192.1
[M+NH4]+ 377.11790 197.5
[M+K]+ 398.04724 195.3
[M+H-H2O]+ 342.08134 176.1
[M+HCOO]- 404.08228 199.2
[M+CH3COO]- 418.09793 196.3
[M+Na-2H]- 380.05875 191.7
[M]+ 359.08353 190.0
[M]- 359.08463 190.0
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

No patent data available for this compound.