CID 5737496

Akos016354227

Structural Information

Molecular Formula
C12H13ClN2O2
SMILES
CC(=O)N/C(=C\C1=CC=C(C=C1)Cl)/C(=O)NC
InChI
InChI=1S/C12H13ClN2O2/c1-8(16)15-11(12(17)14-2)7-9-3-5-10(13)6-4-9/h3-7H,1-2H3,(H,14,17)(H,15,16)/b11-7-
InChIKey
HPNVRDQJQQLFDV-XFFZJAGNSA-N
Compound name
(Z)-2-acetamido-3-(4-chlorophenyl)-N-methylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.06656 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.073836 156.6
[M+Na]+ 275.055778 162.9
[M-H]- 251.059284 160.1
[M+NH4]+ 270.100383 173.9
[M+K]+ 291.029718 159.0
[M+H-H2O]+ 235.063820 150.9
[M+HCOO]- 297.064761 175.8
[M+CH3COO]- 311.080411 197.2
[M+Na-2H]- 273.041226 158.8
[M]+ 252.06601142 157.2
[M]- 252.06710858 157.2
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.