CID 381072

Nsc667222

Structural Information

Molecular Formula
C16H12ClNO4
SMILES
COC1=CC=C(C=C1)C2C(=CC3=C(O2)C=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H12ClNO4/c1-21-13-5-2-10(3-6-13)16-14(18(19)20)9-11-8-12(17)4-7-15(11)22-16/h2-9,16H,1H3
InChIKey
QLARABZDRDELKD-UHFFFAOYSA-N
Compound name
6-chloro-2-(4-methoxyphenyl)-3-nitro-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.04547 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05275 170.2
[M+Na]+ 340.03469 178.3
[M-H]- 316.03819 178.4
[M+NH4]+ 335.07929 184.2
[M+K]+ 356.00863 170.9
[M+H-H2O]+ 300.04273 167.3
[M+HCOO]- 362.04367 187.9
[M+CH3COO]- 376.05932 200.3
[M+Na-2H]- 338.02014 177.6
[M]+ 317.04492 173.4
[M]- 317.04602 173.4
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.