CID 29069751

2-[4-(3-methylbut-2-enamido)phenyl]acetic acid

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC(=CC(=O)NC1=CC=C(C=C1)CC(=O)O)C
InChI
InChI=1S/C13H15NO3/c1-9(2)7-12(15)14-11-5-3-10(4-6-11)8-13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
RRPPJKQGVAMRMU-UHFFFAOYSA-N
Compound name
2-[4-(3-methylbut-2-enoylamino)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.1052 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 153.3
[M+Na]+ 256.09442 158.8
[M-H]- 232.09792 155.4
[M+NH4]+ 251.13902 170.0
[M+K]+ 272.06836 156.3
[M+H-H2O]+ 216.10246 147.0
[M+HCOO]- 278.10340 174.4
[M+CH3COO]- 292.11905 191.7
[M+Na-2H]- 254.07987 154.8
[M]+ 233.10465 152.6
[M]- 233.10575 152.6
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.