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]+ 234.112476 153.3
[M+Na]+ 256.094418 158.8
[M-H]- 232.097924 155.4
[M+NH4]+ 251.139023 170.0
[M+K]+ 272.068358 156.3
[M+H-H2O]+ 216.102460 147.0
[M+HCOO]- 278.103401 174.4
[M+CH3COO]- 292.119051 191.7
[M+Na-2H]- 254.079866 154.8
[M]+ 233.10465142 152.6
[M]- 233.10574858 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.