CID 1237169

(s)-2-(4-nitrophenyl)oxirane

Structural Information

Molecular Formula
C8H7NO3
SMILES
C1[C@@H](O1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1
InChIKey
YKIUTLHCSNCTDZ-MRVPVSSYSA-N
Compound name
(2S)-2-(4-nitrophenyl)oxirane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

291
Patents

165.04259 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.049866 125.8
[M+Na]+ 188.031808 135.4
[M-H]- 164.035314 134.6
[M+NH4]+ 183.076413 139.8
[M+K]+ 204.005748 130.6
[M+H-H2O]+ 148.039850 124.0
[M+HCOO]- 210.040791 151.6
[M+CH3COO]- 224.056441 175.2
[M+Na-2H]- 186.017256 136.5
[M]+ 165.04204142 127.8
[M]- 165.04313858 127.8
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