CID 9571105

62442-86-8

Structural Information

Molecular Formula
C15H13BrN2O3S
SMILES
CC\1=CC(=NC(=O)CBr)C=C/C1=N/S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H13BrN2O3S/c1-11-9-12(17-15(19)10-16)7-8-14(11)18-22(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3/b17-12?,18-14-
InChIKey
KBZGGWYMBUCHAU-CBROCEMLSA-N
Compound name
N-[(4Z)-4-(benzenesulfonylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]-2-bromoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.98303 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.99031 168.0
[M+Na]+ 402.97225 178.5
[M-H]- 378.97575 179.5
[M+NH4]+ 398.01685 184.7
[M+K]+ 418.94619 166.0
[M+H-H2O]+ 362.98029 165.7
[M+HCOO]- 424.98123 186.9
[M+CH3COO]- 438.99688 215.7
[M+Na-2H]- 400.95770 173.8
[M]+ 379.98248 189.0
[M]- 379.98358 189.0
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.