CID 3043986

3-butyn-2-ol, 3-methyl-, benzoate

Structural Information

Molecular Formula
C12H12O2
SMILES
CC(C)(C#C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H12O2/c1-4-12(2,3)14-11(13)10-8-6-5-7-9-10/h1,5-9H,2-3H3
InChIKey
XTTQOGPZZADBJS-UHFFFAOYSA-N
Compound name
2-methylbut-3-yn-2-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

211
Patents

188.08372 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 141.9
[M+Na]+ 211.07294 153.7
[M+NH4]+ 206.11754 146.3
[M+K]+ 227.04688 145.1
[M-H]- 187.07644 135.1
[M+Na-2H]- 209.05839 145.5
[M]+ 188.08317 140.9
[M]- 188.08427 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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