CID 2021006

Smr000148807

Structural Information

Molecular Formula
C21H16N4O2S2
SMILES
C1=CC=C(C=C1)CN2C(=C(C3=NC4=CC=CC=C4N=C32)S(=O)(=O)C5=CC=CS5)N
InChI
InChI=1S/C21H16N4O2S2/c22-20-19(29(26,27)17-11-6-12-28-17)18-21(24-16-10-5-4-9-15(16)23-18)25(20)13-14-7-2-1-3-8-14/h1-12H,13,22H2
InChIKey
ASVVJSABVKPZKA-UHFFFAOYSA-N
Compound name
1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1
Patents

420.07147 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.07875 197.8
[M+Na]+ 443.06069 212.1
[M-H]- 419.06419 207.5
[M+NH4]+ 438.10529 210.8
[M+K]+ 459.03463 203.9
[M+H-H2O]+ 403.06873 191.6
[M+HCOO]- 465.06967 211.4
[M+CH3COO]- 479.08532 208.7
[M+Na-2H]- 441.04614 201.1
[M]+ 420.07092 205.3
[M]- 420.07202 205.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe