CID 4400039

67698-88-8

Structural Information

Molecular Formula
C13H20O2
SMILES
CCCOC1=C(C(=CC=C1)OCCC)C
InChI
InChI=1S/C13H20O2/c1-4-9-14-12-7-6-8-13(11(12)3)15-10-5-2/h6-8H,4-5,9-10H2,1-3H3
InChIKey
ZKNSYCZROWFLFK-UHFFFAOYSA-N
Compound name
2-methyl-1,3-dipropoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

208.14633 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 147.7
[M+Na]+ 231.13555 155.3
[M-H]- 207.13905 151.3
[M+NH4]+ 226.18015 167.3
[M+K]+ 247.10949 153.5
[M+H-H2O]+ 191.14359 141.6
[M+HCOO]- 253.14453 171.4
[M+CH3COO]- 267.16018 189.7
[M+Na-2H]- 229.12100 152.4
[M]+ 208.14578 152.8
[M]- 208.14688 152.8
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