CID 68246078

Tert-butyl n-[(2-amino-5-nitrophenyl)methyl]carbamate

Structural Information

Molecular Formula
C12H17N3O4
SMILES
CC(C)(C)OC(=O)NCC1=C(C=CC(=C1)[N+](=O)[O-])N
InChI
InChI=1S/C12H17N3O4/c1-12(2,3)19-11(16)14-7-8-6-9(15(17)18)4-5-10(8)13/h4-6H,7,13H2,1-3H3,(H,14,16)
InChIKey
HRQDOJOTIIDVRB-UHFFFAOYSA-N
Compound name
tert-butyl N-[(2-amino-5-nitrophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

267.12192 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12920 158.1
[M+Na]+ 290.11114 163.4
[M-H]- 266.11464 161.5
[M+NH4]+ 285.15574 173.2
[M+K]+ 306.08508 158.1
[M+H-H2O]+ 250.11918 156.1
[M+HCOO]- 312.12012 182.2
[M+CH3COO]- 326.13577 195.1
[M+Na-2H]- 288.09659 164.3
[M]+ 267.12137 156.7
[M]- 267.12247 156.7
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.