CID 720992

5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde

Structural Information

Molecular Formula
C14H10ClNO4
SMILES
C1=CC=C(C(=C1)CC2=CC(=C(C(=C2)[N+](=O)[O-])O)C=O)Cl
InChI
InChI=1S/C14H10ClNO4/c15-12-4-2-1-3-10(12)5-9-6-11(8-17)14(18)13(7-9)16(19)20/h1-4,6-8,18H,5H2
InChIKey
WWNPAYUIEZTOAI-UHFFFAOYSA-N
Compound name
5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

291.02985 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.03713 162.1
[M+Na]+ 314.01907 170.8
[M-H]- 290.02257 167.9
[M+NH4]+ 309.06367 177.1
[M+K]+ 329.99301 161.5
[M+H-H2O]+ 274.02711 160.4
[M+HCOO]- 336.02805 181.9
[M+CH3COO]- 350.04370 192.3
[M+Na-2H]- 312.00452 167.3
[M]+ 291.02930 164.1
[M]- 291.03040 164.1
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