CID 131092528

4-ethynyl-3-methylbenzonitrile

Structural Information

Molecular Formula
C10H7N
SMILES
CC1=C(C=CC(=C1)C#N)C#C
InChI
InChI=1S/C10H7N/c1-3-10-5-4-9(7-11)6-8(10)2/h1,4-6H,2H3
InChIKey
MDEQKJIRPDKBHO-UHFFFAOYSA-N
Compound name
4-ethynyl-3-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

141.05785 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.06513 143.7
[M+Na]+ 164.04707 155.0
[M-H]- 140.05057 147.1
[M+NH4]+ 159.09167 158.2
[M+K]+ 180.02101 150.5
[M+H-H2O]+ 124.05511 129.8
[M+HCOO]- 186.05605 155.6
[M+CH3COO]- 200.07170 208.0
[M+Na-2H]- 162.03252 146.5
[M]+ 141.05730 135.7
[M]- 141.05840 135.7
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