CID 96436

Pyrocatechol, 3,6-diisopropyl-

Structural Information

Molecular Formula
C12H18O2
SMILES
CC(C)C1=C(C(=C(C=C1)C(C)C)O)O
InChI
InChI=1S/C12H18O2/c1-7(2)9-5-6-10(8(3)4)12(14)11(9)13/h5-8,13-14H,1-4H3
InChIKey
GSYRNBLFBPODTD-UHFFFAOYSA-N
Compound name
3,6-di(propan-2-yl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

194.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 143.6
[M+Na]+ 217.119898 151.2
[M-H]- 193.123404 145.2
[M+NH4]+ 212.164503 162.5
[M+K]+ 233.093838 148.9
[M+H-H2O]+ 177.127940 138.8
[M+HCOO]- 239.128881 162.7
[M+CH3COO]- 253.144531 184.5
[M+Na-2H]- 215.105346 144.7
[M]+ 194.13013142 143.7
[M]- 194.13122858 143.7
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