CID 7859

Propargyl alcohol

Structural Information

Molecular Formula
C3H4O
SMILES
C#CCO
InChI
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
InChIKey
TVDSBUOJIPERQY-UHFFFAOYSA-N
Compound name
prop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

370
References

56805
Patents

56.026215 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 57.033491 105.9
[M+Na]+ 79.015433 116.4
[M-H]- 55.018939 105.2
[M+NH4]+ 74.060038 127.9
[M+K]+ 94.989373 115.4
[M+H-H2O]+ 39.023475 96.7
[M+HCOO]- 101.02442 124.1
[M+CH3COO]- 115.04007 166.6
[M+Na-2H]- 77.000881 113.7
[M]+ 56.025666 100.1
[M]- 56.026764 100.1
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