CID 12308

3-bromo-1-propanol

Structural Information

Molecular Formula
C3H7BrO
SMILES
C(CO)CBr
InChI
InChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2
InChIKey
RQFUZUMFPRMVDX-UHFFFAOYSA-N
Compound name
3-bromopropan-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

18246
Patents

137.96803 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.975306 119.8
[M+Na]+ 160.957248 131.3
[M-H]- 136.960754 122.0
[M+NH4]+ 156.001853 144.4
[M+K]+ 176.931188 121.6
[M+H-H2O]+ 120.965290 121.3
[M+HCOO]- 182.966231 140.8
[M+CH3COO]- 196.981881 169.0
[M+Na-2H]- 158.942696 129.0
[M]+ 137.96748142 137.9
[M]- 137.96857858 137.9
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