CID 5388643

Nsc637355

Structural Information

Molecular Formula
C16H10BrNO
SMILES
C1=CC=C(C=C1)C(=O)/C(=C/C2=CC(=CC=C2)Br)/C#N
InChI
InChI=1S/C16H10BrNO/c17-15-8-4-5-12(10-15)9-14(11-18)16(19)13-6-2-1-3-7-13/h1-10H/b14-9+
InChIKey
GQISNJNSOANZHL-NTEUORMPSA-N
Compound name
(E)-2-benzoyl-3-(3-bromophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.99457 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.00185 167.0
[M+Na]+ 333.98379 179.1
[M-H]- 309.98729 173.1
[M+NH4]+ 329.02839 182.9
[M+K]+ 349.95773 164.9
[M+H-H2O]+ 293.99183 159.1
[M+HCOO]- 355.99277 185.4
[M+CH3COO]- 370.00842 210.8
[M+Na-2H]- 331.96924 170.7
[M]+ 310.99402 177.6
[M]- 310.99512 177.6
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.