CID 1712631

313554-88-0

Structural Information

Molecular Formula
C21H15N3O4
SMILES
CC1=CC=C(C=C1)NC(=O)/C(=C\C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-])/C#N
InChI
InChI=1S/C21H15N3O4/c1-14-5-7-17(8-6-14)23-21(25)16(13-22)12-19-9-10-20(28-19)15-3-2-4-18(11-15)24(26)27/h2-12H,1H3,(H,23,25)/b16-12-
InChIKey
XVGATKUASRJDKA-VBKFSLOCSA-N
Compound name
(Z)-2-cyano-N-(4-methylphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.10626 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.113536 201.8
[M+Na]+ 396.095478 208.5
[M-H]- 372.098984 209.2
[M+NH4]+ 391.140083 210.5
[M+K]+ 412.069418 198.9
[M+H-H2O]+ 356.103520 189.7
[M+HCOO]- 418.104461 220.9
[M+CH3COO]- 432.120111 221.4
[M+Na-2H]- 394.080926 202.1
[M]+ 373.10571142 195.1
[M]- 373.10680858 195.1
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.