CID 17890355

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

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)(C)OC(=O)NC1=CC=CC=C1CC(=O)O
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10-7-5-4-6-9(10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
FURUSGMMMFSWDW-UHFFFAOYSA-N
Compound name
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

251.11575 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 156.8
[M+Na]+ 274.10497 162.6
[M-H]- 250.10847 159.1
[M+NH4]+ 269.14957 173.1
[M+K]+ 290.07891 161.3
[M+H-H2O]+ 234.11301 150.8
[M+HCOO]- 296.11395 177.3
[M+CH3COO]- 310.12960 193.5
[M+Na-2H]- 272.09042 160.5
[M]+ 251.11520 158.3
[M]- 251.11630 158.3
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