CID 3776

Isopropanol

Structural Information

Molecular Formula
C3H8O
SMILES
CC(C)O
InChI
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChIKey
KFZMGEQAYNKOFK-UHFFFAOYSA-N
Compound name
propan-2-ol
Related CIDs

2D Structure

compound 2d structure
11
Annotation Hits

8216
References

420850
Patents

60.057514 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 61.064790 108.9
[M+Na]+ 83.046732 116.7
[M-H]- 59.050238 108.4
[M+NH4]+ 78.091337 133.3
[M+K]+ 99.020672 117.4
[M+H-H2O]+ 43.054774 105.5
[M+HCOO]- 105.05572 131.4
[M+CH3COO]- 119.07136 158.2
[M+Na-2H]- 81.032180 115.9
[M]+ 60.056965 107.9
[M]- 60.058063 107.9
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