CID 5534381

478313-22-3

Structural Information

Molecular Formula
C17H16N6O3
SMILES
C/C(=N/NC(=O)CCN1C2=CC=CC=C2N=N1)/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H16N6O3/c1-12(13-6-8-14(9-7-13)23(25)26)18-20-17(24)10-11-22-16-5-3-2-4-15(16)19-21-22/h2-9H,10-11H2,1H3,(H,20,24)/b18-12-
InChIKey
KOZOYKMOVNMJRP-PDGQHHTCSA-N
Compound name
3-(benzotriazol-1-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1284 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13568 175.9
[M+Na]+ 375.11762 188.2
[M+NH4]+ 370.16222 181.2
[M+K]+ 391.09156 187.0
[M-H]- 351.12112 180.0
[M+Na-2H]- 373.10307 183.1
[M]+ 352.12785 178.3
[M]- 352.12895 178.3
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.