CID 5388648

Nsc637360

Structural Information

Molecular Formula
C16H10N2O3
SMILES
C1=CC=C(C=C1)C(=O)/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C#N
InChI
InChI=1S/C16H10N2O3/c17-11-14(16(19)13-4-2-1-3-5-13)10-12-6-8-15(9-7-12)18(20)21/h1-10H/b14-10+
InChIKey
QEXDYRFTUMHTEQ-GXDHUFHOSA-N
Compound name
(E)-2-benzoyl-3-(4-nitrophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.06915 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07643 174.2
[M+Na]+ 301.05837 181.6
[M-H]- 277.06187 178.8
[M+NH4]+ 296.10297 186.6
[M+K]+ 317.03231 172.3
[M+H-H2O]+ 261.06641 163.7
[M+HCOO]- 323.06735 193.2
[M+CH3COO]- 337.08300 203.8
[M+Na-2H]- 299.04382 177.0
[M]+ 278.06860 166.4
[M]- 278.06970 166.4
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.