CID 21845918

3-amino-5-methylbenzonitrile

Structural Information

Molecular Formula
C8H8N2
SMILES
CC1=CC(=CC(=C1)N)C#N
InChI
InChI=1S/C8H8N2/c1-6-2-7(5-9)4-8(10)3-6/h2-4H,10H2,1H3
InChIKey
UNPIGVYJSNRGBR-UHFFFAOYSA-N
Compound name
3-amino-5-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

132.06874 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.076016 128.5
[M+Na]+ 155.057958 139.2
[M-H]- 131.061464 132.0
[M+NH4]+ 150.102563 148.2
[M+K]+ 171.031898 136.4
[M+H-H2O]+ 115.066000 116.8
[M+HCOO]- 177.066941 150.0
[M+CH3COO]- 191.082591 188.7
[M+Na-2H]- 153.043406 134.5
[M]+ 132.06819142 122.1
[M]- 132.06928858 122.1
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