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

128
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

literature stripe

Patent stripe

patents stripe