CID 72943187

Bromosporine

Structural Information

Molecular Formula
C17H20N6O4S
SMILES
CCOC(=O)NC1=CC(=NN2C1=NN=C2C)C3=CC(=C(C=C3)C)NS(=O)(=O)C
InChI
InChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
InChIKey
UYBRROMMFMPJAN-UHFFFAOYSA-N
Compound name
ethyl N-[6-[3-(methanesulfonamido)-4-methylphenyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

175
Patents

404.12668 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13396 195.5
[M+Na]+ 427.11590 206.0
[M-H]- 403.11940 199.9
[M+NH4]+ 422.16050 204.3
[M+K]+ 443.08984 200.9
[M+H-H2O]+ 387.12394 186.7
[M+HCOO]- 449.12488 211.1
[M+CH3COO]- 463.14053 225.1
[M+Na-2H]- 425.10135 199.1
[M]+ 404.12613 203.5
[M]- 404.12723 203.5
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.