CID 23529223

2-{[(tert-butoxy)carbonyl]amino}-2-(4-methylphenyl)acetic acid

Structural Information

Molecular Formula
C14H19NO4
SMILES
CC1=CC=C(C=C1)C(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H19NO4/c1-9-5-7-10(8-6-9)11(12(16)17)15-13(18)19-14(2,3)4/h5-8,11H,1-4H3,(H,15,18)(H,16,17)
InChIKey
SNDBWQDZODFRCK-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

265.1314 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 161.0
[M+Na]+ 288.12062 166.1
[M-H]- 264.12412 163.2
[M+NH4]+ 283.16522 176.6
[M+K]+ 304.09456 165.2
[M+H-H2O]+ 248.12866 155.0
[M+HCOO]- 310.12960 180.2
[M+CH3COO]- 324.14525 197.4
[M+Na-2H]- 286.10607 163.0
[M]+ 265.13085 162.2
[M]- 265.13195 162.2
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