CID 65869

Ebrotidine

Structural Information

Molecular Formula
C14H17BrN6O2S3
SMILES
C1=CC(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br
InChI
InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)
InChIKey
ZQHFZHPUZXNPMF-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

96
References

3149
Patents

475.97586 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.98314 166.3
[M+Na]+ 498.96508 163.3
[M+NH4]+ 494.00968 168.5
[M+K]+ 514.93902 163.1
[M-H]- 474.96858 168.1
[M+Na-2H]- 496.95053 169.4
[M]+ 475.97531 165.9
[M]- 475.97641 165.9
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