CID 12756226

75593-13-4

Structural Information

Molecular Formula
C11H14O3
SMILES
CC(CCC1=CC2=C(C=C1)OCO2)O
InChI
InChI=1S/C11H14O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6,8,12H,2-3,7H2,1H3
InChIKey
VJZXAIJPTHVTCG-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

194.0943 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.10158 141.6
[M+Na]+ 217.08352 148.8
[M-H]- 193.08702 145.9
[M+NH4]+ 212.12812 160.7
[M+K]+ 233.05746 148.9
[M+H-H2O]+ 177.09156 136.7
[M+HCOO]- 239.09250 161.0
[M+CH3COO]- 253.10815 180.7
[M+Na-2H]- 215.06897 147.8
[M]+ 194.09375 143.8
[M]- 194.09485 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe