CID 177281

3-chloro-4-methylcatechol

Structural Information

Molecular Formula
C7H7ClO2
SMILES
CC1=C(C(=C(C=C1)O)O)Cl
InChI
InChI=1S/C7H7ClO2/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,1H3
InChIKey
KMTSTVDXZGLBBJ-UHFFFAOYSA-N
Compound name
3-chloro-4-methylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

158.01346 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.020736 126.0
[M+Na]+ 181.002678 137.0
[M-H]- 157.006184 128.1
[M+NH4]+ 176.047283 147.3
[M+K]+ 196.976618 132.9
[M+H-H2O]+ 141.010720 122.9
[M+HCOO]- 203.011661 144.2
[M+CH3COO]- 217.027311 171.4
[M+Na-2H]- 178.988126 131.9
[M]+ 158.01291142 127.5
[M]- 158.01400858 127.5
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