CID 3078016

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

Structural Information

Molecular Formula
C19H12ClN5S
SMILES
CC1=CC2=CC3=C(N=C2C=C1)SC4=NN=C(N4N=C3)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C19H12ClN5S/c1-11-2-7-16-13(8-11)9-14-10-21-25-17(12-3-5-15(20)6-4-12)23-24-19(25)26-18(14)22-16/h2-10H,1H3
InChIKey
KTUTUAFKFICZQE-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-14-methyl-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

377.0502 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05748 188.1
[M+Na]+ 400.03942 203.6
[M-H]- 376.04292 193.8
[M+NH4]+ 395.08402 200.0
[M+K]+ 416.01336 198.2
[M+H-H2O]+ 360.04746 177.5
[M+HCOO]- 422.04840 196.5
[M+CH3COO]- 436.06405 198.4
[M+Na-2H]- 398.02487 192.4
[M]+ 377.04965 192.8
[M]- 377.05075 192.8
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.