CID 31370

1-chloro-2-propanol

Structural Information

Molecular Formula
C3H7ClO
SMILES
CC(CCl)O
InChI
InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3
InChIKey
YYTSGNJTASLUOY-UHFFFAOYSA-N
Compound name
1-chloropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

12
References

11346
Patents

94.01854 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.025816 113.9
[M+Na]+ 117.00776 122.5
[M-H]- 93.011264 113.3
[M+NH4]+ 112.05236 137.8
[M+K]+ 132.98170 121.0
[M+H-H2O]+ 77.015800 111.5
[M+HCOO]- 139.01674 132.0
[M+CH3COO]- 153.03239 162.2
[M+Na-2H]- 114.99321 120.6
[M]+ 94.017991 114.7
[M]- 94.019089 114.7
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