CID 736109

66938-41-8

Structural Information

Molecular Formula
C14H10ClNO4
SMILES
COC1=C(C=C(C=C1)C(=O)C2=CC(=CC=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H10ClNO4/c1-20-13-6-5-10(8-12(13)16(18)19)14(17)9-3-2-4-11(15)7-9/h2-8H,1H3
InChIKey
BBKNLCMVMVDRJA-UHFFFAOYSA-N
Compound name
(3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

291.02985 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.037126 161.9
[M+Na]+ 314.019068 169.9
[M-H]- 290.022574 168.8
[M+NH4]+ 309.063673 177.2
[M+K]+ 329.993008 161.9
[M+H-H2O]+ 274.027110 159.9
[M+HCOO]- 336.028051 182.3
[M+CH3COO]- 350.043701 194.6
[M+Na-2H]- 312.004516 167.0
[M]+ 291.02930142 164.7
[M]- 291.03039858 164.7
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

patents stripe