CID 94187

2-bromo-1,1,3-trimethoxypropane

Structural Information

Molecular Formula
C6H13BrO3
SMILES
COCC(C(OC)OC)Br
InChI
InChI=1S/C6H13BrO3/c1-8-4-5(7)6(9-2)10-3/h5-6H,4H2,1-3H3
InChIKey
GAFSXURUCDQGFB-UHFFFAOYSA-N
Compound name
2-bromo-1,1,3-trimethoxypropane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

31
Patents

212.0048 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.01208 139.1
[M+Na]+ 234.99402 149.1
[M-H]- 210.99752 142.0
[M+NH4]+ 230.03862 161.3
[M+K]+ 250.96796 141.1
[M+H-H2O]+ 195.00206 139.3
[M+HCOO]- 257.00300 159.0
[M+CH3COO]- 271.01865 185.2
[M+Na-2H]- 232.97947 144.6
[M]+ 212.00425 161.4
[M]- 212.00535 161.4
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

No patent data available for this compound.