CID 10402361

139122-16-0

Structural Information

Molecular Formula
C17H15NO4
SMILES
C1=CC=C(C=C1)C(=O)OCCC2=CC=CC=C2/C=C/[N+](=O)[O-]
InChI
InChI=1S/C17H15NO4/c19-17(16-8-2-1-3-9-16)22-13-11-15-7-5-4-6-14(15)10-12-18(20)21/h1-10,12H,11,13H2/b12-10+
InChIKey
BBTWEYHOWDYJLL-ZRDIBKRKSA-N
Compound name
2-[2-[(E)-2-nitroethenyl]phenyl]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.1001 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.107376 169.7
[M+Na]+ 320.089318 174.5
[M-H]- 296.092824 175.8
[M+NH4]+ 315.133923 183.3
[M+K]+ 336.063258 166.7
[M+H-H2O]+ 280.097360 165.8
[M+HCOO]- 342.098301 193.8
[M+CH3COO]- 356.113951 195.3
[M+Na-2H]- 318.074766 175.0
[M]+ 297.09955142 169.5
[M]- 297.10064858 169.5
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

patents stripe