CID 53029828

Chembl5285754

Structural Information

Molecular Formula
C14H16BrN3O3S
SMILES
CS(=O)(=O)N1CCC2(CC1)NC(=O)C(=N2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C14H16BrN3O3S/c1-22(20,21)18-8-6-14(7-9-18)16-12(13(19)17-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,17,19)
InChIKey
PTJHYSBTEDYVLZ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.00958 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.01686 170.1
[M+Na]+ 407.99880 182.1
[M-H]- 384.00230 176.7
[M+NH4]+ 403.04340 185.9
[M+K]+ 423.97274 169.6
[M+H-H2O]+ 368.00684 170.4
[M+HCOO]- 430.00778 179.1
[M+CH3COO]- 444.02343 205.1
[M+Na-2H]- 405.98425 174.0
[M]+ 385.00903 187.3
[M]- 385.01013 187.3
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

No patent data available for this compound.