CID 66606

2-methylbenzene-1,3,5-triol

Structural Information

Molecular Formula
C7H8O3
SMILES
CC1=C(C=C(C=C1O)O)O
InChI
InChI=1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3
InChIKey
BPHYZRNTQNPLFI-UHFFFAOYSA-N
Compound name
2-methylbenzene-1,3,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

4056
Patents

140.04735 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 124.6
[M+Na]+ 163.036568 134.3
[M-H]- 139.040074 125.4
[M+NH4]+ 158.081173 144.9
[M+K]+ 179.010508 131.8
[M+H-H2O]+ 123.044610 120.4
[M+HCOO]- 185.045551 145.9
[M+CH3COO]- 199.061201 167.1
[M+Na-2H]- 161.022016 130.3
[M]+ 140.04680142 123.6
[M]- 140.04789858 123.6
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