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]+ 353.135676 177.3
[M+Na]+ 375.117618 182.7
[M-H]- 351.121124 182.9
[M+NH4]+ 370.162223 187.5
[M+K]+ 391.091558 174.7
[M+H-H2O]+ 335.125660 170.8
[M+HCOO]- 397.126601 201.6
[M+CH3COO]- 411.142251 212.8
[M+Na-2H]- 373.103066 185.8
[M]+ 352.12785142 177.9
[M]- 352.12894858 177.9
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.