CID 340

3-methylcatechol

Structural Information

Molecular Formula
C7H8O2
SMILES
CC1=C(C(=CC=C1)O)O
InChI
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
InChIKey
PGSWEKYNAOWQDF-UHFFFAOYSA-N
Compound name
3-methylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

90
References

5878
Patents

124.05243 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.05971 121.1
[M+Na]+ 147.04165 130.4
[M-H]- 123.04515 123.0
[M+NH4]+ 142.08625 142.7
[M+K]+ 163.01559 128.3
[M+H-H2O]+ 107.04969 116.8
[M+HCOO]- 169.05063 143.9
[M+CH3COO]- 183.06628 166.3
[M+Na-2H]- 145.02710 128.1
[M]+ 124.05188 120.2
[M]- 124.05298 120.2
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