CID 72933

2-chloro-5-nitrobenzaldehyde

Structural Information

Molecular Formula
C7H4ClNO3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C=O)Cl
InChI
InChI=1S/C7H4ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
InChIKey
VFVHWCKUHAEDMY-UHFFFAOYSA-N
Compound name
2-chloro-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

1264
Patents

184.98798 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.99526 132.5
[M+Na]+ 207.97720 142.1
[M-H]- 183.98070 136.6
[M+NH4]+ 203.02180 152.6
[M+K]+ 223.95114 135.2
[M+H-H2O]+ 167.98524 132.9
[M+HCOO]- 229.98618 154.7
[M+CH3COO]- 244.00183 173.7
[M+Na-2H]- 205.96265 140.5
[M]+ 184.98743 134.1
[M]- 184.98853 134.1
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