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

7
Patents

208.14633 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 147.7
[M+Na]+ 231.135548 155.3
[M-H]- 207.139054 151.3
[M+NH4]+ 226.180153 167.3
[M+K]+ 247.109488 153.5
[M+H-H2O]+ 191.143590 141.6
[M+HCOO]- 253.144531 171.4
[M+CH3COO]- 267.160181 189.7
[M+Na-2H]- 229.120996 152.4
[M]+ 208.14578142 152.8
[M]- 208.14687858 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