CID 6437890

1,2-propanediol, 3-(3-methyl-1-propenyl)oxy-

Structural Information

Molecular Formula
C7H14O3
SMILES
CC/C=C/OCC(CO)O
InChI
InChI=1S/C7H14O3/c1-2-3-4-10-6-7(9)5-8/h3-4,7-9H,2,5-6H2,1H3/b4-3+
InChIKey
WVRYFQNFOFQUFV-ONEGZZNKSA-N
Compound name
3-[(E)-but-1-enoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

146.0943 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.101576 133.0
[M+Na]+ 169.083518 139.1
[M-H]- 145.087024 130.3
[M+NH4]+ 164.128123 153.1
[M+K]+ 185.057458 138.0
[M+H-H2O]+ 129.091560 128.6
[M+HCOO]- 191.092501 153.4
[M+CH3COO]- 205.108151 170.1
[M+Na-2H]- 167.068966 137.2
[M]+ 146.09375142 133.7
[M]- 146.09484858 133.7
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