CID 87561354

4-amino-3-ethynyl-5-methylbenzonitrile

Structural Information

Molecular Formula
C10H8N2
SMILES
CC1=CC(=CC(=C1N)C#C)C#N
InChI
InChI=1S/C10H8N2/c1-3-9-5-8(6-11)4-7(2)10(9)12/h1,4-5H,12H2,2H3
InChIKey
LFOUFFWSQJONSW-UHFFFAOYSA-N
Compound name
4-amino-3-ethynyl-5-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

156.06874 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.07602 149.3
[M+Na]+ 179.05796 160.2
[M-H]- 155.06146 152.3
[M+NH4]+ 174.10256 163.0
[M+K]+ 195.03190 156.0
[M+H-H2O]+ 139.06600 135.3
[M+HCOO]- 201.06694 161.2
[M+CH3COO]- 215.08259 211.4
[M+Na-2H]- 177.04341 150.6
[M]+ 156.06819 140.2
[M]- 156.06929 140.2
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