CID 3078015

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

Structural Information

Molecular Formula
C20H15N5OS
SMILES
CC1=CC2=CC3=C(N=C2C=C1)SC4=NN=C(N4N=C3)C5=CC=C(C=C5)OC
InChI
InChI=1S/C20H15N5OS/c1-12-3-8-17-14(9-12)10-15-11-21-25-18(13-4-6-16(26-2)7-5-13)23-24-20(25)27-19(15)22-17/h3-11H,1-2H3
InChIKey
HRMCRIJUIYRVJY-UHFFFAOYSA-N
Compound name
6-(4-methoxyphenyl)-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

373.09973 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.10701 191.7
[M+Na]+ 396.08895 205.2
[M-H]- 372.09245 197.7
[M+NH4]+ 391.13355 202.6
[M+K]+ 412.06289 201.0
[M+H-H2O]+ 356.09699 181.5
[M+HCOO]- 418.09793 204.2
[M+CH3COO]- 432.11358 201.6
[M+Na-2H]- 394.07440 195.9
[M]+ 373.09918 196.1
[M]- 373.10028 196.1
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.