CID 3005419

Nsc698982

Structural Information

Molecular Formula
C17H10BrN5OS
SMILES
C1=CC=C2C(=C1)N=C3C4=C(C=CC(=C4)Br)N(C3=N2)CC5=NNC(=S)O5
InChI
InChI=1S/C17H10BrN5OS/c18-9-5-6-13-10(7-9)15-16(20-12-4-2-1-3-11(12)19-15)23(13)8-14-21-22-17(25)24-14/h1-7H,8H2,(H,22,25)
InChIKey
BQVVLENGRZMDJC-UHFFFAOYSA-N
Compound name
5-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.97894 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.98622 176.4
[M+Na]+ 433.96816 195.4
[M-H]- 409.97166 184.6
[M+NH4]+ 429.01276 191.1
[M+K]+ 449.94210 182.4
[M+H-H2O]+ 393.97620 177.1
[M+HCOO]- 455.97714 189.3
[M+CH3COO]- 469.99279 190.3
[M+Na-2H]- 431.95361 182.0
[M]+ 410.97839 202.1
[M]- 410.97949 202.1
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.