CID 13530148

Phenylacetonitrile oxide

Structural Information

Molecular Formula
C8H7NO
SMILES
C1=CC=C(C=C1)CC#[N+][O-]
InChI
InChI=1S/C8H7NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
WWXJRGBVPANOIB-UHFFFAOYSA-N
Compound name
2-phenylacetonitrile oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

133.05276 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.060036 131.3
[M+Na]+ 156.041978 140.9
[M-H]- 132.045484 133.3
[M+NH4]+ 151.086583 150.1
[M+K]+ 172.015918 133.6
[M+H-H2O]+ 116.050020 124.0
[M+HCOO]- 178.050961 151.8
[M+CH3COO]- 192.066611 175.7
[M+Na-2H]- 154.027426 139.9
[M]+ 133.05221142 123.9
[M]- 133.05330858 123.9
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