CID 17737

3,5-dimethylbenzene-1,2-diol

Structural Information

Molecular Formula
C8H10O2
SMILES
CC1=CC(=C(C(=C1)O)O)C
InChI
InChI=1S/C8H10O2/c1-5-3-6(2)8(10)7(9)4-5/h3-4,9-10H,1-2H3
InChIKey
YGLVLWAMIJMBPF-UHFFFAOYSA-N
Compound name
3,5-dimethylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

239
Patents

138.06808 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.07536 125.1
[M+Na]+ 161.05730 134.9
[M-H]- 137.06080 127.2
[M+NH4]+ 156.10190 146.4
[M+K]+ 177.03124 132.6
[M+H-H2O]+ 121.06534 120.9
[M+HCOO]- 183.06628 147.5
[M+CH3COO]- 197.08193 170.5
[M+Na-2H]- 159.04275 130.9
[M]+ 138.06753 125.0
[M]- 138.06863 125.0
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