CID 5957813

Mls000769026

Structural Information

Molecular Formula
C16H19N5O3
SMILES
CC1=C(C(=NN1)C)CCC(=O)N/N=C(/C)\C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H19N5O3/c1-10(13-5-4-6-14(9-13)21(23)24)17-20-16(22)8-7-15-11(2)18-19-12(15)3/h4-6,9H,7-8H2,1-3H3,(H,18,19)(H,20,22)/b17-10-
InChIKey
CLYIZPINNFIHPM-YVLHZVERSA-N
Compound name
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

329.1488 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15608 175.9
[M+Na]+ 352.13802 180.6
[M-H]- 328.14152 180.5
[M+NH4]+ 347.18262 187.3
[M+K]+ 368.11196 172.9
[M+H-H2O]+ 312.14606 171.0
[M+HCOO]- 374.14700 199.5
[M+CH3COO]- 388.16265 208.2
[M+Na-2H]- 350.12347 179.4
[M]+ 329.14825 174.2
[M]- 329.14935 174.2
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.