CID 6173891

Nsc643160

Structural Information

Molecular Formula
C18H15BrN2O
SMILES
CN(C)C1=C(C=C(C=C1)/C=C(\C#N)/C(=O)C2=CC=CC=C2)Br
InChI
InChI=1S/C18H15BrN2O/c1-21(2)17-9-8-13(11-16(17)19)10-15(12-20)18(22)14-6-4-3-5-7-14/h3-11H,1-2H3/b15-10+
InChIKey
FMULDRRTPXJWII-XNTDXEJSSA-N
Compound name
(E)-2-benzoyl-3-[3-bromo-4-(dimethylamino)phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.03677 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04405 178.8
[M+Na]+ 377.02599 189.8
[M-H]- 353.02949 185.7
[M+NH4]+ 372.07059 193.4
[M+K]+ 392.99993 176.5
[M+H-H2O]+ 337.03403 169.6
[M+HCOO]- 399.03497 197.6
[M+CH3COO]- 413.05062 223.7
[M+Na-2H]- 375.01144 180.4
[M]+ 354.03622 190.4
[M]- 354.03732 190.4
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.