CID 44817932

4-ethynyl-1-methoxy-2-methylbenzene

Structural Information

Molecular Formula
C10H10O
SMILES
CC1=C(C=CC(=C1)C#C)OC
InChI
InChI=1S/C10H10O/c1-4-9-5-6-10(11-3)8(2)7-9/h1,5-7H,2-3H3
InChIKey
AGTWWFRYYPHKBO-UHFFFAOYSA-N
Compound name
4-ethynyl-1-methoxy-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

146.07317 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.080446 128.7
[M+Na]+ 169.062388 140.3
[M-H]- 145.065894 131.6
[M+NH4]+ 164.106993 148.4
[M+K]+ 185.036328 136.7
[M+H-H2O]+ 129.070430 117.8
[M+HCOO]- 191.071371 147.6
[M+CH3COO]- 205.087021 185.6
[M+Na-2H]- 167.047836 134.3
[M]+ 146.07262142 125.1
[M]- 146.07371858 125.1
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