CID 3088142

116989-81-2

Structural Information

Molecular Formula
C26H19ClN6O3S
SMILES
COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)CN3C4=C(C=C(C=C4)Cl)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C26H19ClN6O3S/c1-36-17-9-7-16(8-10-17)33-22(30-31-26(33)37-14-23(34)35)13-32-21-11-6-15(27)12-18(21)24-25(32)29-20-5-3-2-4-19(20)28-24/h2-12H,13-14H2,1H3,(H,34,35)
InChIKey
BYCLATWCVSVMDI-UHFFFAOYSA-N
Compound name
2-[[5-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.0928 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.10008 221.7
[M+Na]+ 553.08202 235.3
[M-H]- 529.08552 228.0
[M+NH4]+ 548.12662 226.9
[M+K]+ 569.05596 226.5
[M+H-H2O]+ 513.09006 211.7
[M+HCOO]- 575.09100 227.7
[M+CH3COO]- 589.10665 229.3
[M+Na-2H]- 551.06747 221.2
[M]+ 530.09225 233.8
[M]- 530.09335 233.8
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.