CID 440399

25506-13-2

Structural Information

Molecular Formula
C7H10O2
SMILES
CC1=CC=C[C@@H]([C@@H]1O)O
InChI
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1
InChIKey
FTZZKLFGNQOODA-NKWVEPMBSA-N
Compound name
(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

79
Patents

126.06808 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 123.1
[M+Na]+ 149.057298 131.3
[M-H]- 125.060804 124.6
[M+NH4]+ 144.101903 144.4
[M+K]+ 165.031238 129.4
[M+H-H2O]+ 109.065340 118.8
[M+HCOO]- 171.066281 144.3
[M+CH3COO]- 185.081931 166.6
[M+Na-2H]- 147.042746 129.1
[M]+ 126.06753142 120.7
[M]- 126.06862858 120.7
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