CID 54221592

Schembl611233

Structural Information

Molecular Formula
C4H7ClO3
SMILES
C(COC(=O)O)CCl
InChI
InChI=1S/C4H7ClO3/c5-2-1-3-8-4(6)7/h1-3H2,(H,6,7)
InChIKey
QPJCLMSEUYJIOV-UHFFFAOYSA-N
Compound name
3-chloropropyl hydrogen carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

138.00838 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.015656 122.7
[M+Na]+ 160.997598 131.2
[M-H]- 137.001104 121.9
[M+NH4]+ 156.042203 144.7
[M+K]+ 176.971538 129.7
[M+H-H2O]+ 121.005640 119.7
[M+HCOO]- 183.006581 141.2
[M+CH3COO]- 197.022231 167.5
[M+Na-2H]- 158.983046 128.8
[M]+ 138.00783142 126.0
[M]- 138.00892858 126.0
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