CID 12313

3-chloro-1-propanol

Structural Information

Molecular Formula
C3H7ClO
SMILES
C(CO)CCl
InChI
InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2
InChIKey
LAMUXTNQCICZQX-UHFFFAOYSA-N
Compound name
3-chloropropan-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

15
References

9824
Patents

94.01854 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.025816 113.8
[M+Na]+ 117.00776 122.6
[M-H]- 93.011264 113.0
[M+NH4]+ 112.05236 137.7
[M+K]+ 132.98170 120.6
[M+H-H2O]+ 77.015800 111.3
[M+HCOO]- 139.01674 132.8
[M+CH3COO]- 153.03239 161.4
[M+Na-2H]- 114.99321 121.7
[M]+ 94.017991 115.2
[M]- 94.019089 115.2
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