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

19
Patents

194.0943 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.101576 141.6
[M+Na]+ 217.083518 148.8
[M-H]- 193.087024 145.9
[M+NH4]+ 212.128123 160.7
[M+K]+ 233.057458 148.9
[M+H-H2O]+ 177.091560 136.7
[M+HCOO]- 239.092501 161.0
[M+CH3COO]- 253.108151 180.7
[M+Na-2H]- 215.068966 147.8
[M]+ 194.09375142 143.8
[M]- 194.09484858 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