CID 6028206

331462-21-6

Structural Information

Molecular Formula
C16H13BrClNO
SMILES
CC1=C(C=C(C=C1)NC(=O)/C=C/C2=CC(=CC=C2)Br)Cl
InChI
InChI=1S/C16H13BrClNO/c1-11-5-7-14(10-15(11)18)19-16(20)8-6-12-3-2-4-13(17)9-12/h2-10H,1H3,(H,19,20)/b8-6+
InChIKey
DBMNWIQPDWNPGO-SOFGYWHQSA-N
Compound name
(E)-3-(3-bromophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.9869 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.99418 170.5
[M+Na]+ 371.97612 182.3
[M-H]- 347.97962 179.6
[M+NH4]+ 367.02072 188.3
[M+K]+ 387.95006 167.4
[M+H-H2O]+ 331.98416 169.7
[M+HCOO]- 393.98510 187.8
[M+CH3COO]- 408.00075 208.6
[M+Na-2H]- 369.96157 174.9
[M]+ 348.98635 190.7
[M]- 348.98745 190.7
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.