CID 9616964

478632-04-1

Structural Information

Molecular Formula
C17H16FN5O
SMILES
C/C(=N\NC(=O)CCN1C2=CC=CC=C2N=N1)/C3=CC=C(C=C3)F
InChI
InChI=1S/C17H16FN5O/c1-12(13-6-8-14(18)9-7-13)19-21-17(24)10-11-23-16-5-3-2-4-15(16)20-22-23/h2-9H,10-11H2,1H3,(H,21,24)/b19-12+
InChIKey
KDJPXTUOJYNCES-XDHOZWIPSA-N
Compound name
3-(benzotriazol-1-yl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.13388 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14116 174.0
[M+Na]+ 348.12310 182.2
[M-H]- 324.12660 178.2
[M+NH4]+ 343.16770 186.7
[M+K]+ 364.09704 176.9
[M+H-H2O]+ 308.13114 162.5
[M+HCOO]- 370.13208 196.5
[M+CH3COO]- 384.14773 214.4
[M+Na-2H]- 346.10855 179.3
[M]+ 325.13333 175.6
[M]- 325.13443 175.6
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.