CID 6426722

3-chloro-2,6-dihydroxy-4-methylbenzaldehyde

Structural Information

Molecular Formula
C8H7ClO3
SMILES
CC1=CC(=C(C(=C1Cl)O)C=O)O
InChI
InChI=1S/C8H7ClO3/c1-4-2-6(11)5(3-10)8(12)7(4)9/h2-3,11-12H,1H3
InChIKey
IOTAGSGSURFFDS-UHFFFAOYSA-N
Compound name
3-chloro-2,6-dihydroxy-4-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

56
Patents

186.00838 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.015656 131.6
[M+Na]+ 208.997598 143.3
[M-H]- 185.001104 133.9
[M+NH4]+ 204.042203 151.9
[M+K]+ 224.971538 139.0
[M+H-H2O]+ 169.005640 128.3
[M+HCOO]- 231.006581 149.9
[M+CH3COO]- 245.022231 176.9
[M+Na-2H]- 206.983046 136.3
[M]+ 186.00783142 134.6
[M]- 186.00892858 134.6
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