CID 177799713

3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methoxybenzoic acid

Structural Information

Molecular Formula
C14H19NO5
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC(=C1)OC)C(=O)O
InChI
InChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-8-9-5-10(12(16)17)7-11(6-9)19-4/h5-7H,8H2,1-4H3,(H,15,18)(H,16,17)
InChIKey
AEGUXIDNKSJROW-UHFFFAOYSA-N
Compound name
3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1263 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.133576 163.4
[M+Na]+ 304.115518 169.5
[M-H]- 280.119024 165.9
[M+NH4]+ 299.160123 178.6
[M+K]+ 320.089458 168.8
[M+H-H2O]+ 264.123560 157.2
[M+HCOO]- 326.124501 183.8
[M+CH3COO]- 340.140151 200.0
[M+Na-2H]- 302.100966 166.1
[M]+ 281.12575142 167.1
[M]- 281.12684858 167.1
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

No patent data available for this compound.