CID 5277409

Carbamic acid, [3-amino-5-[[2-(1,3-benzodioxol-5-yl)-1-methyl-2-oxoethyl]amino]-4-nitrophenyl]-, ethyl ester

Structural Information

Molecular Formula
C19H20N4O7
SMILES
CCOC(=O)NC1=CC(=C(C(=C1)NC(C)C(=O)C2=CC3=C(C=C2)OCO3)[N+](=O)[O-])N
InChI
InChI=1S/C19H20N4O7/c1-3-28-19(25)22-12-7-13(20)17(23(26)27)14(8-12)21-10(2)18(24)11-4-5-15-16(6-11)30-9-29-15/h4-8,10,21H,3,9,20H2,1-2H3,(H,22,25)
InChIKey
VWHIANKUADBDMI-UHFFFAOYSA-N
Compound name
ethyl N-[3-amino-5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]-4-nitrophenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1332 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14048 195.8
[M+Na]+ 439.12242 197.7
[M-H]- 415.12592 203.9
[M+NH4]+ 434.16702 203.1
[M+K]+ 455.09636 194.4
[M+H-H2O]+ 399.13046 191.4
[M+HCOO]- 461.13140 216.7
[M+CH3COO]- 475.14705 226.8
[M+Na-2H]- 437.10787 199.4
[M]+ 416.13265 196.3
[M]- 416.13375 196.3
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

No patent data available for this compound.