CID 42450

3-nitro-2-phenyl-2h-1-benzopyran

Structural Information

Molecular Formula
C15H11NO3
SMILES
C1=CC=C(C=C1)C2C(=CC3=CC=CC=C3O2)[N+](=O)[O-]
InChI
InChI=1S/C15H11NO3/c17-16(18)13-10-12-8-4-5-9-14(12)19-15(13)11-6-2-1-3-7-11/h1-10,15H
InChIKey
ULXCGRAUCRLSRG-UHFFFAOYSA-N
Compound name
3-nitro-2-phenyl-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

253.0739 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08118 153.7
[M+Na]+ 276.06312 160.3
[M-H]- 252.06662 161.9
[M+NH4]+ 271.10772 169.1
[M+K]+ 292.03706 153.7
[M+H-H2O]+ 236.07116 150.2
[M+HCOO]- 298.07210 176.3
[M+CH3COO]- 312.08775 189.2
[M+Na-2H]- 274.04857 163.6
[M]+ 253.07335 152.1
[M]- 253.07445 152.1
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