CID 19846

1-isopropoxy-2-propanol

Structural Information

Molecular Formula
C6H14O2
SMILES
CC(C)OCC(C)O
InChI
InChI=1S/C6H14O2/c1-5(2)8-4-6(3)7/h5-7H,4H2,1-3H3
InChIKey
AFHJYKBGDDJSRR-UHFFFAOYSA-N
Compound name
1-propan-2-yloxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

6243
Patents

118.09938 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.10666 126.3
[M+Na]+ 141.08860 132.7
[M-H]- 117.09210 125.3
[M+NH4]+ 136.13320 148.3
[M+K]+ 157.06254 133.4
[M+H-H2O]+ 101.09664 122.1
[M+HCOO]- 163.09758 147.1
[M+CH3COO]- 177.11323 170.2
[M+Na-2H]- 139.07405 130.3
[M]+ 118.09883 127.3
[M]- 118.09993 127.3
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