CID 12248972

3-chloro-2-nitrobenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

174
Patents

184.98798 Da
Monoisotopic Mass

1.8
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

No literature data available for this compound.

Patent stripe

patents stripe