CID 3501228

1396968-87-8

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1OC
InChI
InChI=1S/C13H17NO4/c1-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-3/h4-8,11H,1-3H3,(H,14,15)(H,16,17)
InChIKey
YQZIPACKUSZTAF-UHFFFAOYSA-N
Compound name
2-[(2-methoxybenzoyl)amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

251.11575 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 157.2
[M+Na]+ 274.10497 161.9
[M-H]- 250.10847 159.3
[M+NH4]+ 269.14957 173.0
[M+K]+ 290.07891 161.2
[M+H-H2O]+ 234.11301 150.7
[M+HCOO]- 296.11395 177.3
[M+CH3COO]- 310.12960 196.4
[M+Na-2H]- 272.09042 157.5
[M]+ 251.11520 158.1
[M]- 251.11630 158.1
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