CID 24069

Benzoic acid, p-(1-allyl-1-carbamoyl-3-butenyl)-, methyl ester

Structural Information

Molecular Formula
C16H19NO3
SMILES
COC(=O)C1=CC=C(C=C1)C(CC=C)(CC=C)C(=O)N
InChI
InChI=1S/C16H19NO3/c1-4-10-16(11-5-2,15(17)19)13-8-6-12(7-9-13)14(18)20-3/h4-9H,1-2,10-11H2,3H3,(H2,17,19)
InChIKey
RZYDKNWNFOWMEJ-UHFFFAOYSA-N
Compound name
methyl 4-(4-carbamoylhepta-1,6-dien-4-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.1365 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 164.5
[M+Na]+ 296.12572 170.0
[M-H]- 272.12922 167.2
[M+NH4]+ 291.17032 180.1
[M+K]+ 312.09966 166.7
[M+H-H2O]+ 256.13376 158.1
[M+HCOO]- 318.13470 185.1
[M+CH3COO]- 332.15035 201.8
[M+Na-2H]- 294.11117 166.0
[M]+ 273.13595 165.3
[M]- 273.13705 165.3
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.