CID 3083600

5-propylbenzene-1,3-diol

Structural Information

Molecular Formula
C9H12O2
SMILES
CCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C9H12O2/c1-2-3-7-4-8(10)6-9(11)5-7/h4-6,10-11H,2-3H2,1H3
InChIKey
FRNQLQRBNSSJBK-UHFFFAOYSA-N
Compound name
5-propylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3323
Patents

152.08372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 130.5
[M+Na]+ 175.07294 138.9
[M-H]- 151.07644 132.0
[M+NH4]+ 170.11754 150.9
[M+K]+ 191.04688 136.3
[M+H-H2O]+ 135.08098 125.7
[M+HCOO]- 197.08192 152.5
[M+CH3COO]- 211.09757 172.4
[M+Na-2H]- 173.05839 136.4
[M]+ 152.08317 130.3
[M]- 152.08427 130.3
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