CID 3078020

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

Structural Information

Molecular Formula
C19H12ClN5OS
SMILES
COC1=CC2=CC3=C(N=C2C=C1)SC4=NN=C(N4N=C3)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C19H12ClN5OS/c1-26-15-6-7-16-12(9-15)8-13-10-21-25-17(11-2-4-14(20)5-3-11)23-24-19(25)27-18(13)22-16/h2-10H,1H3
InChIKey
IVPVNNGWQPYJNI-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-14-methoxy-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

393.0451 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.05238 190.7
[M+Na]+ 416.03432 205.8
[M-H]- 392.03782 196.4
[M+NH4]+ 411.07892 201.9
[M+K]+ 432.00826 201.3
[M+H-H2O]+ 376.04236 180.1
[M+HCOO]- 438.04330 199.3
[M+CH3COO]- 452.05895 200.8
[M+Na-2H]- 414.01977 195.3
[M]+ 393.04455 196.7
[M]- 393.04565 196.7
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.