CID 102655

Einecs 216-527-6

Structural Information

Molecular Formula
C10H18O4
SMILES
CC(COCC#CCOCC(C)O)O
InChI
InChI=1S/C10H18O4/c1-9(11)7-13-5-3-4-6-14-8-10(2)12/h9-12H,5-8H2,1-2H3
InChIKey
JBTLOLAWFPERSC-UHFFFAOYSA-N
Compound name
1-[4-(2-hydroxypropoxy)but-2-ynoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

202.12051 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.12779 144.9
[M+Na]+ 225.10973 151.8
[M-H]- 201.11323 141.7
[M+NH4]+ 220.15433 160.8
[M+K]+ 241.08367 150.7
[M+H-H2O]+ 185.11777 134.0
[M+HCOO]- 247.11871 158.5
[M+CH3COO]- 261.13436 188.8
[M+Na-2H]- 223.09518 146.2
[M]+ 202.11996 142.2
[M]- 202.12106 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe