CID 3078019

136633-19-7

Structural Information

Molecular Formula
C20H15N5O2S
SMILES
COC1=CC=C(C=C1)C2=NN=C3N2N=CC4=C(S3)N=C5C=CC(=CC5=C4)OC
InChI
InChI=1S/C20H15N5O2S/c1-26-15-5-3-12(4-6-15)18-23-24-20-25(18)21-11-14-9-13-10-16(27-2)7-8-17(13)22-19(14)28-20/h3-11H,1-2H3
InChIKey
VUPFMIONBONZSY-UHFFFAOYSA-N
Compound name
14-methoxy-6-(4-methoxyphenyl)-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

389.09464 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10192 192.8
[M+Na]+ 412.08386 208.8
[M+NH4]+ 407.12846 199.9
[M+K]+ 428.05780 201.1
[M-H]- 388.08736 196.4
[M+Na-2H]- 410.06931 199.7
[M]+ 389.09409 196.8
[M]- 389.09519 196.8
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.