CID 3078014

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

Structural Information

Molecular Formula
C19H13N5S
SMILES
CC1=CC2=CC3=C(N=C2C=C1)SC4=NN=C(N4N=C3)C5=CC=CC=C5
InChI
InChI=1S/C19H13N5S/c1-12-7-8-16-14(9-12)10-15-11-20-24-17(13-5-3-2-4-6-13)22-23-19(24)25-18(15)21-16/h2-11H,1H3
InChIKey
NJZDHYBUYKNWHZ-UHFFFAOYSA-N
Compound name
14-methyl-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

343.08917 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09645 183.3
[M+Na]+ 366.07839 196.9
[M-H]- 342.08189 189.2
[M+NH4]+ 361.12299 195.3
[M+K]+ 382.05233 192.0
[M+H-H2O]+ 326.08643 173.3
[M+HCOO]- 388.08737 196.1
[M+CH3COO]- 402.10302 193.6
[M+Na-2H]- 364.06384 188.6
[M]+ 343.08862 185.9
[M]- 343.08972 185.9
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.