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 194.4
[M+Na]+ 412.08386 207.5
[M-H]- 388.08736 200.5
[M+NH4]+ 407.12846 204.6
[M+K]+ 428.05780 204.2
[M+H-H2O]+ 372.09190 184.1
[M+HCOO]- 434.09284 207.0
[M+CH3COO]- 448.10849 204.1
[M+Na-2H]- 410.06931 198.9
[M]+ 389.09409 200.0
[M]- 389.09519 200.0
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.