CID 5182325

Dtxsid701136958

Structural Information

Molecular Formula
C16H13BrN2O3S
SMILES
C1OC2=C(O1)C=C(C(=C2)C=NNC(=O)CSC3=CC=CC=C3)Br
InChI
InChI=1S/C16H13BrN2O3S/c17-13-7-15-14(21-10-22-15)6-11(13)8-18-19-16(20)9-23-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,19,20)
InChIKey
CQZBXUQSCMYHCA-UHFFFAOYSA-N
Compound name
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylsulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.98303 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.99031 177.3
[M+Na]+ 414.97225 187.6
[M-H]- 390.97575 189.5
[M+NH4]+ 410.01685 193.3
[M+K]+ 430.94619 177.7
[M+H-H2O]+ 374.98029 176.1
[M+HCOO]- 436.98123 194.8
[M+CH3COO]- 450.99688 190.6
[M+Na-2H]- 412.95770 183.0
[M]+ 391.98248 200.3
[M]- 391.98358 200.3
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.