CID 54376521

Methyl 3-amino-5-({[(tert-butoxy)carbonyl]amino}methyl)benzoate

Structural Information

Molecular Formula
C14H20N2O4
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC(=C1)N)C(=O)OC
InChI
InChI=1S/C14H20N2O4/c1-14(2,3)20-13(18)16-8-9-5-10(12(17)19-4)7-11(15)6-9/h5-7H,8,15H2,1-4H3,(H,16,18)
InChIKey
UWWOLIXIVWTSPJ-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

280.1423 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.149576 165.4
[M+Na]+ 303.131518 171.2
[M-H]- 279.135024 168.7
[M+NH4]+ 298.176123 180.9
[M+K]+ 319.105458 170.4
[M+H-H2O]+ 263.139560 158.7
[M+HCOO]- 325.140501 187.4
[M+CH3COO]- 339.156151 204.2
[M+Na-2H]- 301.116966 167.6
[M]+ 280.14175142 167.6
[M]- 280.14284858 167.6
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