CID 6435660

3-chloro-n-vanillylcrotonamide

Structural Information

Molecular Formula
C12H14ClNO3
SMILES
C/C(=C/C(=O)NCC1=CC(=C(C=C1)O)OC)/Cl
InChI
InChI=1S/C12H14ClNO3/c1-8(13)5-12(16)14-7-9-3-4-10(15)11(6-9)17-2/h3-6,15H,7H2,1-2H3,(H,14,16)/b8-5-
InChIKey
ZZMHVRRVQFYAEQ-YVMONPNESA-N
Compound name
(Z)-3-chloro-N-[(4-hydroxy-3-methoxyphenyl)methyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.06622 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07350 155.1
[M+Na]+ 278.05544 162.7
[M-H]- 254.05894 157.5
[M+NH4]+ 273.10004 172.3
[M+K]+ 294.02938 158.5
[M+H-H2O]+ 238.06348 150.0
[M+HCOO]- 300.06442 172.8
[M+CH3COO]- 314.08007 193.6
[M+Na-2H]- 276.04089 157.2
[M]+ 255.06567 157.8
[M]- 255.06677 157.8
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.