CID 3157462

117569-57-0

Structural Information

Molecular Formula
C12H12O2
SMILES
CC(C)(C#CC1=CC=C(C=C1)C=O)O
InChI
InChI=1S/C12H12O2/c1-12(2,14)8-7-10-3-5-11(9-13)6-4-10/h3-6,9,14H,1-2H3
InChIKey
SLKHCIZTANAAEH-UHFFFAOYSA-N
Compound name
4-(3-hydroxy-3-methylbut-1-ynyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

188.08372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 146.1
[M+Na]+ 211.07294 156.3
[M-H]- 187.07644 147.4
[M+NH4]+ 206.11754 163.3
[M+K]+ 227.04688 151.8
[M+H-H2O]+ 171.08098 135.1
[M+HCOO]- 233.08192 161.8
[M+CH3COO]- 247.09757 187.7
[M+Na-2H]- 209.05839 150.8
[M]+ 188.08317 141.0
[M]- 188.08427 141.0
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