CID 16350317

921440-17-7

Structural Information

Molecular Formula
C24H22N6S2
SMILES
CC(C1=NN=C2N1C=CC=C2)NC3=C4C5=C(CCC5)SC4=NC(=N3)CSC6=CC=CC=C6
InChI
InChI=1S/C24H22N6S2/c1-15(23-29-28-20-12-5-6-13-30(20)23)25-22-21-17-10-7-11-18(17)32-24(21)27-19(26-22)14-31-16-8-3-2-4-9-16/h2-6,8-9,12-13,15H,7,10-11,14H2,1H3,(H,25,26,27)
InChIKey
JVCHALMWNVPUIC-UHFFFAOYSA-N
Compound name
10-(phenylsulfanylmethyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.13474 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.14202 198.7
[M+Na]+ 481.12396 212.0
[M-H]- 457.12746 207.6
[M+NH4]+ 476.16856 211.0
[M+K]+ 497.09790 204.5
[M+H-H2O]+ 441.13200 192.8
[M+HCOO]- 503.13294 209.6
[M+CH3COO]- 517.14859 208.6
[M+Na-2H]- 479.10941 198.2
[M]+ 458.13419 207.1
[M]- 458.13529 207.1
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.