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

22
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

literature stripe

Patent stripe

patents stripe