CID 18621647

327046-67-3

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C(=O)OC)N
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-10-6-5-8(7-9(10)14)11(16)18-4/h5-7H,14H2,1-4H3,(H,15,17)
InChIKey
WZDQSJQQRFYYPK-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

266.12665 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 160.8
[M+Na]+ 289.11587 167.0
[M-H]- 265.11937 164.3
[M+NH4]+ 284.16047 176.8
[M+K]+ 305.08981 166.5
[M+H-H2O]+ 249.12391 154.3
[M+HCOO]- 311.12485 183.2
[M+CH3COO]- 325.14050 201.2
[M+Na-2H]- 287.10132 163.5
[M]+ 266.12610 162.6
[M]- 266.12720 162.6
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