CID 7996

Isopropylethanediol

Structural Information

Molecular Formula
C5H12O2
SMILES
CC(C)OCCO
InChI
InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3
InChIKey
HCGFUIQPSOCUHI-UHFFFAOYSA-N
Compound name
2-propan-2-yloxyethanol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

10
References

44753
Patents

104.08373 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.09101 121.4
[M+Na]+ 127.07295 128.4
[M-H]- 103.07645 120.5
[M+NH4]+ 122.11755 143.9
[M+K]+ 143.04689 128.9
[M+H-H2O]+ 87.080990 117.3
[M+HCOO]- 149.08193 143.5
[M+CH3COO]- 163.09758 166.3
[M+Na-2H]- 125.05840 127.2
[M]+ 104.08318 122.6
[M]- 104.08428 122.6
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