CID 3335082

3-chloro-6-hydroxy-2,4-dimethylbenzaldehyde

Structural Information

Molecular Formula
C9H9ClO2
SMILES
CC1=CC(=C(C(=C1Cl)C)C=O)O
InChI
InChI=1S/C9H9ClO2/c1-5-3-8(12)7(4-11)6(2)9(5)10/h3-4,12H,1-2H3
InChIKey
NXNLQPJNVDGFOE-UHFFFAOYSA-N
Compound name
3-chloro-6-hydroxy-2,4-dimethylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

184.02911 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 132.5
[M+Na]+ 207.01833 144.3
[M-H]- 183.02183 136.1
[M+NH4]+ 202.06293 153.8
[M+K]+ 222.99227 140.1
[M+H-H2O]+ 167.02637 129.0
[M+HCOO]- 229.02731 151.7
[M+CH3COO]- 243.04296 180.4
[M+Na-2H]- 205.00378 137.2
[M]+ 184.02856 136.3
[M]- 184.02966 136.3
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