CID 3088137

116989-76-5

Structural Information

Molecular Formula
C25H18N6O2S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)CN3C4=CC=CC=C4C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C25H18N6O2S/c32-22(33)15-34-25-29-28-21(31(25)16-8-2-1-3-9-16)14-30-20-13-7-4-10-17(20)23-24(30)27-19-12-6-5-11-18(19)26-23/h1-13H,14-15H2,(H,32,33)
InChIKey
SITIYSUYYINOIZ-UHFFFAOYSA-N
Compound name
2-[[5-(indolo[3,2-b]quinoxalin-6-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1212 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.12848 208.0
[M+Na]+ 489.11042 220.8
[M-H]- 465.11392 214.1
[M+NH4]+ 484.15502 214.8
[M+K]+ 505.08436 211.6
[M+H-H2O]+ 449.11846 198.1
[M+HCOO]- 511.11940 219.1
[M+CH3COO]- 525.13505 216.3
[M+Na-2H]- 487.09587 209.6
[M]+ 466.12065 215.9
[M]- 466.12175 215.9
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.