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

16
Patents

266.12665 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.133926 160.8
[M+Na]+ 289.115868 167.0
[M-H]- 265.119374 164.3
[M+NH4]+ 284.160473 176.8
[M+K]+ 305.089808 166.5
[M+H-H2O]+ 249.123910 154.3
[M+HCOO]- 311.124851 183.2
[M+CH3COO]- 325.140501 201.2
[M+Na-2H]- 287.101316 163.5
[M]+ 266.12610142 162.6
[M]- 266.12719858 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