CID 71587634

205826-86-4

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)(C)C(=O)N[C@H](C1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C13H17NO4/c1-13(2,3)12(18)14-10(11(16)17)8-4-6-9(15)7-5-8/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)/t10-/m1/s1
InChIKey
BSXQHKOBFTYRJX-SNVBAGLBSA-N
Compound name
(2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

251.11575 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 156.7
[M+Na]+ 274.104968 161.7
[M-H]- 250.108474 157.6
[M+NH4]+ 269.149573 172.0
[M+K]+ 290.078908 160.2
[M+H-H2O]+ 234.113010 151.1
[M+HCOO]- 296.113951 174.7
[M+CH3COO]- 310.129601 192.7
[M+Na-2H]- 272.090416 158.7
[M]+ 251.11520142 155.7
[M]- 251.11629858 155.7
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

patents stripe