CID 703947

2-[(4-tert-butylphenyl)formamido]acetic acid

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NCC(=O)O
InChI
InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
DGHGSRKOCYEOSW-UHFFFAOYSA-N
Compound name
2-[(4-tert-butylbenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

20
Patents

235.12085 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 153.7
[M+Na]+ 258.110068 159.5
[M-H]- 234.113574 156.0
[M+NH4]+ 253.154673 170.6
[M+K]+ 274.084008 157.7
[M+H-H2O]+ 218.118110 148.0
[M+HCOO]- 280.119051 174.0
[M+CH3COO]- 294.134701 192.0
[M+Na-2H]- 256.095516 157.3
[M]+ 235.12030142 153.8
[M]- 235.12139858 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe