CID 177799759

2357966-53-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.12192 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.129196 158.1
[M+Na]+ 290.111138 163.4
[M-H]- 266.114644 161.5
[M+NH4]+ 285.155743 173.2
[M+K]+ 306.085078 158.1
[M+H-H2O]+ 250.119180 156.1
[M+HCOO]- 312.120121 182.2
[M+CH3COO]- 326.135771 195.1
[M+Na-2H]- 288.096586 164.3
[M]+ 267.12137142 156.7
[M]- 267.12246858 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.