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]+ 157.076016 149.3
[M+Na]+ 179.057958 160.2
[M-H]- 155.061464 152.3
[M+NH4]+ 174.102563 163.0
[M+K]+ 195.031898 156.0
[M+H-H2O]+ 139.066000 135.3
[M+HCOO]- 201.066941 161.2
[M+CH3COO]- 215.082591 211.4
[M+Na-2H]- 177.043406 150.6
[M]+ 156.06819142 140.2
[M]- 156.06928858 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