CID 6862318

307975-91-3

Structural Information

Molecular Formula
C20H17N5O4
SMILES
COC1=CC=CC=C1/C=C/C=N/NC(=O)C2=CC(=NN2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H17N5O4/c1-29-19-10-3-2-6-14(19)8-5-11-21-24-20(26)18-13-17(22-23-18)15-7-4-9-16(12-15)25(27)28/h2-13H,1H3,(H,22,23)(H,24,26)/b8-5+,21-11+
InChIKey
BROVGHOBXDWSTP-JPDQMXGXSA-N
Compound name
N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.12805 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13533 189.5
[M+Na]+ 414.11727 193.4
[M-H]- 390.12077 196.9
[M+NH4]+ 409.16187 197.4
[M+K]+ 430.09121 183.9
[M+H-H2O]+ 374.12531 182.7
[M+HCOO]- 436.12625 214.0
[M+CH3COO]- 450.14190 216.1
[M+Na-2H]- 412.10272 194.7
[M]+ 391.12750 187.6
[M]- 391.12860 187.6
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.