CID 381074

Nsc667225

Structural Information

Molecular Formula
C16H9ClN2O3
SMILES
C1=CC(=CC=C1C#N)C2C(=CC3=C(O2)C=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H9ClN2O3/c17-13-5-6-15-12(7-13)8-14(19(20)21)16(22-15)11-3-1-10(9-18)2-4-11/h1-8,16H
InChIKey
AJXMNMUPAFAGSL-UHFFFAOYSA-N
Compound name
4-(6-chloro-3-nitro-2H-chromen-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.03018 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.03746 177.1
[M+Na]+ 335.01940 188.1
[M-H]- 311.02290 183.2
[M+NH4]+ 330.06400 189.6
[M+K]+ 350.99334 177.3
[M+H-H2O]+ 295.02744 167.6
[M+HCOO]- 357.02838 191.2
[M+CH3COO]- 371.04403 209.6
[M+Na-2H]- 333.00485 182.7
[M]+ 312.02963 173.3
[M]- 312.03073 173.3
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

No patent data available for this compound.