CID 3088130

116989-69-6

Structural Information

Molecular Formula
C24H18N6OS
SMILES
COC1=CC=C(C=C1)N2C(=NNC2=S)CN3C4=CC=CC=C4C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C24H18N6OS/c1-31-16-12-10-15(11-13-16)30-21(27-28-24(30)32)14-29-20-9-5-2-6-17(20)22-23(29)26-19-8-4-3-7-18(19)25-22/h2-13H,14H2,1H3,(H,28,32)
InChIKey
NQIXXVLKGYDXER-UHFFFAOYSA-N
Compound name
3-(indolo[3,2-b]quinoxalin-6-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.12628 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.13356 204.6
[M+Na]+ 461.11550 219.6
[M-H]- 437.11900 211.0
[M+NH4]+ 456.16010 213.1
[M+K]+ 477.08944 209.1
[M+H-H2O]+ 421.12354 194.8
[M+HCOO]- 483.12448 216.7
[M+CH3COO]- 497.14013 213.8
[M+Na-2H]- 459.10095 206.1
[M]+ 438.12573 211.8
[M]- 438.12683 211.8
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.