CID 87531

4-chloro-3-methylpyrocatechol

Structural Information

Molecular Formula
C7H7ClO2
SMILES
CC1=C(C=CC(=C1O)O)Cl
InChI
InChI=1S/C7H7ClO2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,1H3
InChIKey
IRYAHOGVOVVMOG-UHFFFAOYSA-N
Compound name
4-chloro-3-methylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

158.01346 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02074 126.3
[M+Na]+ 181.00268 140.6
[M+NH4]+ 176.04728 135.3
[M+K]+ 196.97662 134.5
[M-H]- 157.00618 127.9
[M+Na-2H]- 178.98813 133.1
[M]+ 158.01291 129.1
[M]- 158.01401 129.1
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

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