CID 2743215

Chebi:189483

Structural Information

Molecular Formula
C19H21N3O4
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)ON=C(CC2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C19H21N3O4/c1-19(2,3)15-8-6-14(7-9-15)18(23)26-21-17(20)12-13-4-10-16(11-5-13)22(24)25/h4-11H,12H2,1-3H3,(H2,20,21)
InChIKey
YJWNHRLZCSAASF-UHFFFAOYSA-N
Compound name
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

355.1532 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.160476 183.2
[M+Na]+ 378.142418 186.6
[M-H]- 354.145924 190.4
[M+NH4]+ 373.187023 194.5
[M+K]+ 394.116358 180.3
[M+H-H2O]+ 338.150460 178.9
[M+HCOO]- 400.151401 206.9
[M+CH3COO]- 414.167051 214.4
[M+Na-2H]- 376.127866 187.8
[M]+ 355.15265142 182.2
[M]- 355.15374858 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.