CID 9617006

478392-02-8

Structural Information

Molecular Formula
C17H16ClN5O
SMILES
C/C(=N\NC(=O)CCN1C2=CC=CC=C2N=N1)/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H16ClN5O/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
YQQPVUOEEONHDS-XDHOZWIPSA-N
Compound name
3-(benzotriazol-1-yl)-N-[(E)-1-(4-chlorophenyl)ethylideneamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.10434 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11162 178.6
[M+Na]+ 364.09356 187.3
[M-H]- 340.09706 183.8
[M+NH4]+ 359.13816 191.5
[M+K]+ 380.06750 181.1
[M+H-H2O]+ 324.10160 168.2
[M+HCOO]- 386.10254 197.4
[M+CH3COO]- 400.11819 189.1
[M+Na-2H]- 362.07901 183.8
[M]+ 341.10379 183.3
[M]- 341.10489 183.3
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.