CID 10904838

2-(4,5-bis(benzyloxy)-2-nitrophenyl)acetonitrile

Structural Information

Molecular Formula
C22H18N2O4
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C(=C2)CC#N)[N+](=O)[O-])OCC3=CC=CC=C3
InChI
InChI=1S/C22H18N2O4/c23-12-11-19-13-21(27-15-17-7-3-1-4-8-17)22(14-20(19)24(25)26)28-16-18-9-5-2-6-10-18/h1-10,13-14H,11,15-16H2
InChIKey
DPVIYAXAQYTSRV-UHFFFAOYSA-N
Compound name
2-[2-nitro-4,5-bis(phenylmethoxy)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

374.12665 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.13393 191.1
[M+Na]+ 397.11587 206.3
[M+NH4]+ 392.16047 195.2
[M+K]+ 413.08981 196.3
[M-H]- 373.11937 191.0
[M+Na-2H]- 395.10132 197.9
[M]+ 374.12610 192.5
[M]- 374.12720 192.5
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

patents stripe