CID 99380

3-chloromethyl-5-nitrosalicylaldehyde

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
C1=C(C=C(C(=C1CCl)O)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO4/c9-3-5-1-7(10(13)14)2-6(4-11)8(5)12/h1-2,4,12H,3H2
InChIKey
VPZKJFJWKLYFQD-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-2-hydroxy-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

103
Patents

214.99854 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.005816 139.5
[M+Na]+ 237.987758 149.1
[M-H]- 213.991264 142.5
[M+NH4]+ 233.032363 157.9
[M+K]+ 253.961698 141.5
[M+H-H2O]+ 197.995800 140.0
[M+HCOO]- 259.996741 160.1
[M+CH3COO]- 274.012391 177.2
[M+Na-2H]- 235.973206 146.1
[M]+ 214.99799142 141.4
[M]- 214.99908858 141.4
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